Molecule card · MolClass #26993
4263977
4263977: 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
- 4263977Antifungal Pump Inhibitors · compound_name4263977Mitochondrial Fusion · compound_name
- MolClass ID
- 26993
- InChIKey
- SSMTUWOTXCQUQD-XNTDXEJSSA-N
- Canonical SMILES
- CC(=O)C=C3NC(=O)c1c(C)cc(C)nc1N3(c2ccccc2)
- Standard InChI
- InChI=1S/C18H17N3O2/c1-11-9-12(2)19-17-16(11)18(23)20-15(10-13(3)22)21(17)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,20,23)/b15-10+
- Stored Murcko scaffold
- n1cccc2[CH]N[CH]N(c3ccccc3)c12
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.
- 4241850#26727
- COc1ccc(cc1)N1C(=S)NC(=O)c2cccnc12#154296
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.102
- 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 · 4263977
Mitochondrial Fusion
Dataset #19 · 4263977