Molecule card · MolClass #11500

1952181

1952181: 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: 11500
InChIKey: CKEYNBMZMHSDRS-WSFMRIJLSA-N
Canonical SMILES: C=CC(C)(C)C45(CC2C6Nc1ccccc1C(=O)N6(CC(=O)N2C5(N(C(C)=O)c3ccccc34)))
Standard InChI: InChI=1S/C27H26N4O3/c1-5-26(3,4)27-14-21-23-28-19-12-8-6-10-17(19)24(34)29(23)15-22(33)31(21)25(27)30(16(2)32)20-13-9-7-11-18(20)27/h5-13,21,25H,1,14-15H2,2-4H3/t21-,25?,27?/m0/s1
Stored Murcko scaffold: N=1c2ccccc2[CH]N3C1C4N([CH]C3)C5[N]c6ccccc6C5C4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.231; 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 · 1952181