Molecule card · MolClass #26822
7971026
7971026: 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
- 7971026Antifungal Pump Inhibitors · compound_name3711322Mitochondrial Fusion · compound_name
- MolClass ID
- 26822
- InChIKey
- JVLNSNWFBDELBU-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C2NC(=O)c3cc(c1ccccc1)sc3(N2)
- Standard InChI
- InChI=1S/C14H15N3OS/c1-17(2)14-15-12(18)10-8-11(19-13(10)16-14)9-6-4-3-5-7-9/h3-8,14,16H,1-2H3,(H,15,18)
- Stored Murcko scaffold
- s1c(cc2[CH]NCNc12)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.252
- 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 · 7971026
Mitochondrial Fusion
Dataset #19 · 3711322