Molecule card · MolClass #12771

1375859

1375859: 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: 12771
InChIKey: JSSOFNWHAXUUGW-UHFFFAOYSA-N
Canonical SMILES: CC=2NC(=O)NC(c1ccc(F)cc1)C=2C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C18H16FN3O2/c1-11-15(17(23)21-14-5-3-2-4-6-14)16(22-18(24)20-11)12-7-9-13(19)10-8-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2=CN[CH]NC2c3ccccc3

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.

1304147#17454
4339-0610#24708

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.802; 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 · 1375859