Molecule card · MolClass #15034

1910354

1910354: 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: 15034
InChIKey: ISYOXTQRQHVWBH-MTJSOVHGSA-N
Canonical SMILES: Cc2c(C(CSCc1cccc(c1)C(F)(F)F)=NO)sc3ncnn23
Standard InChI: InChI=1S/C15H13F3N4OS2/c1-9-13(25-14-19-8-20-22(9)14)12(21-23)7-24-6-10-3-2-4-11(5-10)15(16,17)18/h2-5,8,23H,6-7H2,1H3/b21-12-
Stored Murcko scaffold: n1cnn2cc(sc12)[CH]CSCc3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.994; 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 · 1910354