Molecule card · MolClass #30963
860105
860105: 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
- 860105Antifungal Pump Inhibitors · compound_name860105Mitochondrial Fusion · compound_name
- MolClass ID
- 30963
- InChIKey
- MMPUJDYHSLZJHO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(CN1c2ccccc2)C(=O)Nc3cccc4nsnc34
- Standard InChI
- InChI=1S/C17H14N4O2S/c22-15-9-11(10-21(15)12-5-2-1-3-6-12)17(23)18-13-7-4-8-14-16(13)20-24-19-14/h1-8,11H,9-10H2,(H,18,23)
- Stored Murcko scaffold
- n1snc2c1cccc2N[CH]C3C[CH]N(c4ccccc4)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.083
- 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 · 860105
Mitochondrial Fusion
Dataset #19 · 860105