Molecule card · MolClass #16525

1974319

1974319: 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: 16525
InChIKey: ONOHEIVPPBBCPI-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc3nnc2n3(c1ccccc1s2))Nc4ccc(c(c4)C(F)(F)F)Cl
Standard InChI: InChI=1S/C17H10ClF3N4OS2/c18-11-6-5-9(7-10(11)17(19,20)21)22-14(26)8-27-15-23-24-16-25(15)12-3-1-2-4-13(12)28-16/h1-7H,8H2,(H,22,26)
Stored Murcko scaffold: n1nc(SC[CH]Nc2ccccc2)n3c1sc4ccccc43

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: 2; 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: 112.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.055; 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 · 1974319