Molecule card · MolClass #13005

1917449

1917449: 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: 13005
InChIKey: JASRPWJUMSSFDS-UHFFFAOYSA-N
Canonical SMILES: O=C1c5ccccc5(C(=O)C1C3=CC(c2ccccc2)C(N=N3)c4ccc(F)cc4)
Standard InChI: InChI=1S/C25H17FN2O2/c26-17-12-10-16(11-13-17)23-20(15-6-2-1-3-7-15)14-21(27-28-23)22-24(29)18-8-4-5-9-19(18)25(22)30/h1-14,20,22-23H
Stored Murcko scaffold: N1=NC(c2ccccc2)C(C=C1C3[CH]c4ccccc4[CH]3)c5ccccc5

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.

1917444#13609

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.893; 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 · 1917449