Molecule card · MolClass #13141

1374529

1374529: 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: 13141
InChIKey: JRJFPGTYRGVBGA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C4=C(C)NC=1CC(C)(C)CC(=O)C=1C4(c2ccc(cc2)c3ccccc3)
Standard InChI: InChI=1S/C26H27NO3/c1-16-22(25(29)30-4)23(24-20(27-16)14-26(2,3)15-21(24)28)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,23,27H,14-15H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)C3C=CNC4=C3[CH]CCC4

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.

AZM1042#93021
AZM1044#93023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.787; 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 · 1374529