Molecule card · MolClass #11438

1952042

1952042: 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: 11438
InChIKey: OESMDJSRKVCIQK-UHFFFAOYSA-N
Canonical SMILES: COC5CCC4(C)(C(=CC=C3C4(CCC2(C)(C3(CCC12(CO1)))))C5)
Standard InChI: InChI=1S/C21H30O2/c1-19-9-6-15(22-3)12-14(19)4-5-16-17(19)7-10-20(2)18(16)8-11-21(20)13-23-21/h4-5,15,17-18H,6-13H2,1-3H3
Stored Murcko scaffold: O1CC12CCC3C4=CC=C5CCCCC5C4CCC32

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.461; 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 · 1952042