Molecule card · MolClass #11564

1952190

1952190: 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: 11564
InChIKey: IDNSHDXFZVDNGD-UHFFFAOYSA-N
Canonical SMILES: O=C(CCCc1ccc(cc1)C3(O)(c4ccccc4(C(=O)N3(Cc2ccccc2))))ON5C(=O)CCC5(=O)
Standard InChI: InChI=1S/C29H26N2O6/c32-25-17-18-26(33)31(25)37-27(34)12-6-9-20-13-15-22(16-14-20)29(36)24-11-5-4-10-23(24)28(35)30(29)19-21-7-2-1-3-8-21/h1-5,7-8,10-11,13-16,36H,6,9,12,17-19H2
Stored Murcko scaffold: O([CH]CCCc1ccc(cc1)C2c3ccccc3[CH]N2Cc4ccccc4)N5[CH]CC[CH]5

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.568; 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 · 1952190