Molecule card · MolClass #150692

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)c…: 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: 150692
InChIKey: HNXPDRAAVLCFMR-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)CC2=CC=C(OC)C=C2)C3=CC(OCCCO)=CC=C3N(C(=O)C=4N=C5C=CC=CC5=CC4)C1CC(=O)OCC)C6=CC=C(C=C6)C(=O)C=7C=CC=CC7
Standard InChI: InChI=1S/C49H45N3O10/c1-3-60-44(55)30-42-47(62-49(58)35-18-16-34(17-19-35)46(56)33-11-5-4-6-12-33)45(51-43(54)28-31-14-21-36(59-2)22-15-31)38-29-37(61-27-9-26-53)23-25-41(38)52(42)48(57)40-24-20-32-10-7-8-13-39(32)50-40/h4-8,10-25,29,42,45,47,53H,3,9,26-28,30H2,1-2H3,(H,51,54)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N[CH]Cc5ccccc5)C(O[CH]c6ccc(cc6)[CH]c7ccccc7)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: 11; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 20; CDK 2.12 · 2026-09-25
Topological polar surface area: 170.66 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 835.898 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.286; 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

active

Model confidence: 88.8%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.4%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 92.8%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.0%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 88.5%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 75.1%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

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: 35.9%

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: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.