Molecule card · MolClass #13208

1552012

1552012: 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: 13208
InChIKey: ZYDRSSLYIKMBKE-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)CC(O)COc2ccc(cc2)C45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C25H37NO2/c1-18-6-8-26(9-7-18)16-23(27)17-28-24-4-2-22(3-5-24)25-13-19-10-20(14-25)12-21(11-19)15-25/h2-5,18-21,23,27H,6-17H2,1H3
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.

1305565#13039
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: 383.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.771; 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 · 1552012