Molecule card · MolClass #12701

1915218

1915218: 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: 12701
InChIKey: BIQJLDOPZGVJHG-UHFFFAOYSA-N
Canonical SMILES: Oc1cccc(c1)NC(=O)CCCCCN3C(=O)c2ccccc2C3(=O)
Standard InChI: InChI=1S/C20H20N2O4/c23-15-8-6-7-14(13-15)21-18(24)11-2-1-5-12-22-19(25)16-9-3-4-10-17(16)20(22)26/h3-4,6-10,13,23H,1-2,5,11-12H2,(H,21,24)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CCCCCn2cc3ccccc3c2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.616; 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 · 1915218