Molecule card · MolClass #13015

1917487

1917487: 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: 13015
InChIKey: RNZUDPKMBBZDPS-ZVHZXABRSA-N
Canonical SMILES: CC(N=Cc2c(O)ccc1ccccc12)C45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C23H27NO/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)24-14-21-20-5-3-2-4-19(20)6-7-22(21)25/h2-7,14-18,25H,8-13H2,1H3/b24-14+
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)CC34CC5CC(CC(C5)C3)C4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.778; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917487