Molecule card · MolClass #18021

1917525

1917525: 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: 18021
InChIKey: CRHQYOSNYSIABT-RYKXSPESSA-N
Canonical SMILES: CN3c1ccccc1SC3(=NN=Cc2ccccc2(F))
Standard InChI: InChI=1S/C15H12FN3S/c1-19-13-8-4-5-9-14(13)20-15(19)18-17-10-11-6-2-3-7-12(11)16/h2-10H,1H3/b17-10+,18-15?
Stored Murcko scaffold: N(N=C1Sc2ccccc2N1)=Cc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.761; 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 · 1917525