Molecule card · MolClass #13039

1305565

1305565: 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: 13039
InChIKey: TVXMKVJQQHBZPQ-UHFFFAOYSA-N
Canonical SMILES: OC(COc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4))CN5CCCCC5
Standard InChI: InChI=1S/C24H35NO2/c26-22(16-25-8-2-1-3-9-25)17-27-23-6-4-21(5-7-23)24-13-18-10-19(14-24)12-20(11-18)15-24/h4-7,18-20,22,26H,1-3,8-17H2
Stored Murcko scaffold: O(c1ccc(cc1)C23CC4CC(CC(C4)C2)C3)CCCN5CCCCC5

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.

1552012#13208
BTB 12794#62554

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.263; 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.

Xenopus Actin Polymerization
Dataset #12 · 1305565