Molecule card · MolClass #150713

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

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Structure and identifiers

MolClass ID: 150713
InChIKey: SAQCDCPPDDOEHW-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C(NC(=O)C=5C=CC(=CC5)C=6C=CC=CC6)C1OC(=O)CC7=CC=C8OCOC8=C7
Standard InChI: InChI=1S/C48H43N3O10/c1-2-57-43(53)28-40-46(61-44(54)26-30-13-22-41-42(25-30)60-29-59-41)45(50-47(55)34-16-14-32(15-17-34)31-9-4-3-5-10-31)36-27-35(58-24-8-23-52)19-21-39(36)51(40)48(56)38-20-18-33-11-6-7-12-37(33)49-38/h3-7,9-22,25,27,40,45-46,52H,2,8,23-24,26,28-29H2,1H3,(H,50,55)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N[CH]c5ccc(cc5)-c6ccccc6)C(O[CH]Cc7ccc8OCOc8c7)C3

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 18; CDK 2.12 · 2026-09-25
Topological polar surface area: 162.82 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 821.871 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.246; CDK 2.12 · 2026-09-25

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.2%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.8%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 77.9%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-09-25

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-09-25

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-09-25

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Proliferation

Model confidence: 50.5%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.