Molecule card · MolClass #12729

1915295

1915295: 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: 12729
InChIKey: UXQVSGOLQPZSCI-XHLNEMQHSA-N
Canonical SMILES: O=C3C(=NNc1cccc(c1)C(F)(F)F)C(CSc2ccc(cc2)Cl)=NN3c4ccccc4
Standard InChI: InChI=1S/C23H16ClF3N4OS/c24-16-9-11-19(12-10-16)33-14-20-21(22(32)31(30-20)18-7-2-1-3-8-18)29-28-17-6-4-5-15(13-17)23(25,26)27/h1-13,28H,14H2/b29-21+
Stored Murcko scaffold: N(Nc1ccccc1)=C2[CH]N(N=C2CSc3ccccc3)c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.671; 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 · 1915295