Molecule card · MolClass #11498

1952179

1952179: 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: 11498
InChIKey: CPSJFOZOOTZZJX-ZUNDZUCBSA-N
Canonical SMILES: C=CC(C)(C)C45(CC2C6Nc1ccccc1C(=O)N6(CC(=O)N2C5(Nc3ccccc34)))
Standard InChI: InChI=1S/C25H24N4O2/c1-4-24(2,3)25-13-19-21-26-17-11-7-5-9-15(17)22(31)28(21)14-20(30)29(19)23(25)27-18-12-8-6-10-16(18)25/h4-12,19,23,27H,1,13-14H2,2-3H3/t19-,23?,25?/m0/s1
Stored Murcko scaffold: N=1c2ccccc2[CH]N3C1C4N([CH]C3)C5Nc6ccccc6C5C4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.86; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952179