Molecule card · MolClass #15399
3024446
3024446: 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
- 15399
- InChIKey
- HAFMOFKCLVRMAV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NC(c1ccccc1)(C(F)(F)F)SC3=NCCCN23
- Standard InChI
- InChI=1S/C13H12F3N3OS/c14-13(15,16)12(9-5-2-1-3-6-9)18-10(20)19-8-4-7-17-11(19)21-12/h1-3,5-6H,4,7-8H2,(H,18,20)
- Stored Murcko scaffold
- N1=C2SC(N[CH]N2CCC1)c3ccccc3
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.
- 3712510#27093
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.526
- 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 · 3024446