Molecule card · MolClass #27093
3712510
3712510: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3712510Antifungal Pump Inhibitors · compound_name3712510Mitochondrial Fusion · compound_name
- MolClass ID
- 27093
- InChIKey
- XUULKVHHBROFRR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3(NC(=O)N2CCCN=C2S3)(C(F)(F)F)
- Standard InChI
- InChI=1S/C14H14F3N3OS/c1-9-3-5-10(6-4-9)13(14(15,16)17)19-11(21)20-8-2-7-18-12(20)22-13/h3-6H,2,7-8H2,1H3,(H,19,21)
- 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.
- 3024446#15399
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
- 329.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 3712510
Mitochondrial Fusion
Dataset #19 · 3712510