Molecule card · MolClass #28017
3712412
3712412: 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
- 3712412Antifungal Pump Inhibitors · compound_name3712412Mitochondrial Fusion · compound_name
- MolClass ID
- 28017
- InChIKey
- MSPOVWMHTRPJPW-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=C(COn2nnc1ccc(cc12)C(F)(F)F)N=C3N4(C=CS3)
- Standard InChI
- InChI=1S/C14H8F3N5O2S/c15-14(16,17)8-1-2-10-11(5-8)22(20-19-10)24-7-9-6-12(23)21-3-4-25-13(21)18-9/h1-6H,7H2
- Stored Murcko scaffold
- n1nn(OCC=2N=C3SC=CN3[CH]C2)c4ccccc14
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
- 5
- 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
- 97.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.941
- 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 · 3712412
Mitochondrial Fusion
Dataset #19 · 3712412