Molecule card · MolClass #11673

2023161

2023161: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11673
InChIKey: ADWDTXIOJXSOGW-DNYCYBFCSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccsc1)C2(CCCO))C(=O)N7CCc3cc(OC)c(cc3C7(CC4CC5c6cc(OC)c(cc6(CCN5(CC4(CC))))OC))OC
Standard InChI: InChI=1S/C44H58N2O8S/c1-7-27-25-45-14-11-28-20-38(49-3)40(51-5)23-34(28)36(45)18-31(27)19-37-35-24-41(52-6)39(50-4)21-29(35)12-15-46(37)43(48)42-22-33(30-13-17-55-26-30)32(10-9-16-47)44(54-42)53-8-2/h13,17,20-24,26-27,31-33,36-37,44,47H,7-12,14-16,18-19,25H2,1-6H3/t27-,31+,32-,33+,36-,37+,44+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCc3ccccc3C2CC4CCN5CCc6ccccc6C5C4)=CC(c7cscc7)CC1

Registry normalization: MIGRATED_RAW. 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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 775.008 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.643; CDK 2.12 · 2026-08-19

Saved model predictions

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

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2023161