Molecule card · MolClass #150701

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1

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: 150701
InChIKey: NIHSRQCXLAYQMC-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1N(C(=O)C=2C=CC=CC2)C3=CC=C(OCCCO)C=C3C(NC(=O)C=4C=CC(=CC4)C=5C=CC=CC5)C1OC(=O)CC6=CC=C7OCOC7=C6
Standard InChI: InChI=1S/C45H42N2O10/c1-2-53-40(49)27-37-43(57-41(50)25-29-14-21-38-39(24-29)56-28-55-38)42(46-44(51)32-17-15-31(16-18-32)30-10-5-3-6-11-30)35-26-34(54-23-9-22-48)19-20-36(35)47(37)45(52)33-12-7-4-8-13-33/h3-8,10-21,24,26,37,42-43,48H,2,9,22-23,25,27-28H2,1H3,(H,46,51)
Stored Murcko scaffold: O([CH]Cc1ccc2OCOc2c1)C3CN([CH]c4ccccc4)c5ccccc5C3N[CH]c6ccc(cc6)-c7ccccc7

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: 9; 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: 149.93 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 770.824 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.054; 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: 64.4%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.2%
Applicability domain: In domain
Scaffold similarity: 50.7%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 91.5%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 50.8%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

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: 39.7%

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: 61.5%
Applicability domain: Outside domain
Scaffold similarity: 27.4%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.