Molecule card · MolClass #13136

1309531

1309531: 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: 13136
InChIKey: ILHMWIUXYRUUHN-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(NCC(O)Cn2c3ccccc3(c1ccccc12))
Standard InChI: InChI=1S/C22H22N2O/c1-16-8-2-5-11-20(16)23-14-17(25)15-24-21-12-6-3-9-18(21)19-10-4-7-13-22(19)24/h2-13,17,23,25H,14-15H2,1H3
Stored Murcko scaffold: c1ccc(cc1)NCCCn2c3ccccc3c4ccccc42

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.

1696480#13133
1694366#13163
14733933#51629
COc1ccc(cc1)N(CC(O)Cn1c2ccccc2c2ccccc12)S(C)(=O)=O#151128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.902; 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 · 1309531