Molecule card · MolClass #15996

1919650

1919650: 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: 15996
InChIKey: IMIVAHZTFIYMCI-UHFFFAOYSA-N
Canonical SMILES: FC(F)Sc2ccccc2(Nc1nc(nc(n1)Cl)Cl)
Standard InChI: InChI=1S/C10H6Cl2F2N4S/c11-7-16-8(12)18-10(17-7)15-5-3-1-2-4-6(5)19-9(13)14/h1-4,9H,(H,15,16,17,18)
Stored Murcko scaffold: n1cnc(nc1)Nc2ccccc2

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.

101-05-3#8225
1975487#15734
1948474#16061
24793483#32759
26659293#33527
47203482#34468

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.151 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.489; 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.

Auto-fluorescence Prediction
Dataset #13 · 1919650