Molecule card · MolClass #11675

2020011

2020011: 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: 11675
InChIKey: RRUUXDJXBNSWCM-LITSAYRRSA-N
Canonical SMILES: CC5C(C2CC(OCc1ccc(CO)cc1)OC(=C2)C(=O)NCc3ccccc3)C(=O)N(c4ccccc4)N5(C)
Standard InChI: InChI=1S/C32H33N3O5/c1-22-30(32(38)35(34(22)2)27-11-7-4-8-12-27)26-17-28(31(37)33-19-23-9-5-3-6-10-23)40-29(18-26)39-21-25-15-13-24(20-36)14-16-25/h3-17,26,29,36H,18-21H2,1-2H3,(H,33,37)/t26-,29+/m0/s1
Stored Murcko scaffold: O1C([CH]NCc2ccccc2)=CC(C3=CNN([CH]3)c4ccccc4)CC1OCc5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.033; 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 · 2020011