Molecule card · MolClass #11565

1952192

1952192: 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: 11565
InChIKey: MSPYRSMPTZKCRU-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)CCCc1ccc(cc1)C3(O)(c4ccccc4(C(=O)N3(Cc2ccccc2)))
Standard InChI: InChI=1S/C28H30N2O3/c1-2-19-29-26(31)14-8-11-21-15-17-23(18-16-21)28(33)25-13-7-6-12-24(25)27(32)30(28)20-22-9-4-3-5-10-22/h3-7,9-10,12-13,15-18,33H,2,8,11,14,19-20H2,1H3,(H,29,31)
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]c3ccccc3C2c4ccccc4

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: 5; 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: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.108; 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 · 1952192