Molecule card · MolClass #13291

1919084

1919084: 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: 13291
InChIKey: GIOMEMICSQPWSS-UHFFFAOYSA-N
Canonical SMILES: CCCCNc2cc(O)c(CC(=O)Nc1ccccc1)c3cc(OC)c(cc23)OC
Standard InChI: InChI=1S/C24H28N2O4/c1-4-5-11-25-20-15-21(27)19(14-24(28)26-16-9-7-6-8-10-16)17-12-22(29-2)23(30-3)13-18(17)20/h6-10,12-13,15,25,27H,4-5,11,14H2,1-3H3,(H,26,28)
Stored Murcko scaffold: c1ccc(cc1)N[CH]Cc2cccc3ccccc32

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.594; 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 · 1919084