Molecule card · MolClass #12435

1913144

1913144: 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: 12435
InChIKey: BDHNDBUMWWYHMO-GCBPPVMSSA-N
Canonical SMILES: CCCN5CC(=Cc1ccc2OCOc2(c1))C(=O)C(=Cc3ccc4OCOc4(c3))C5
Standard InChI: InChI=1S/C24H23NO5/c1-2-7-25-12-18(8-16-3-5-20-22(10-16)29-14-27-20)24(26)19(13-25)9-17-4-6-21-23(11-17)30-15-28-21/h3-6,8-11H,2,7,12-15H2,1H3/b18-8+,19-9+
Stored Murcko scaffold: O1c2ccc(cc2OC1)C=C3[CH]C(=Cc4ccc5OCOc5c4)CNC3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.492; 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 · 1913144