Molecule card · MolClass #15039
1909334
1909334: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 15039
- InChIKey
- ONVKCTCBRHFRAU-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccnc2c(C#N)cnn12)SC3NCC(CC3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C15H9ClF3N5S/c1-8(12-2-3-21-13-9(5-20)6-23-24(12)13)25-14-11(16)4-10(7-22-14)15(17,18)19/h2-4,6-8H,1H3
- Stored Murcko scaffold
- n1ccccc1SCc2ccnc3ccnn32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.78 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.987
- 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 · 1909334