Molecule card · MolClass #11625

2121617

2121617: 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: 11625
InChIKey: IWXJOGVQEPOQSU-LOKZPNRRSA-N
Canonical SMILES: CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(C(CC3(C)C4(O)C(=O)COP(=O)(O)O)Cl)Cl
Standard InChI: InChI=1S/C22H29Cl2O7P/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16+,17+,19+,20+,21-,22+/m0/s1
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C2CCC4CCCC43

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.928; 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 · 2121617