Molecule card · MolClass #33235
24831193
24831193: 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
- 24831193Antifungal Pump Inhibitors · compound_name24831193Mitochondrial Fusion · compound_name
- MolClass ID
- 33235
- InChIKey
- JHFYWTNLQVRBJR-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(CC(=O)N1c2ccccc2(NC(=O)C1(C)(C)))c(C)c3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H19N5O4/c1-10-15(22(25)26)11(2)20(19-10)9-14(23)21-13-8-6-5-7-12(13)18-16(24)17(21,3)4/h5-8H,9H2,1-4H3,(H,18,24)
- Stored Murcko scaffold
- n1cccn1C[CH]N2c3ccccc3N[CH]C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.463
- 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 · 24831193
Mitochondrial Fusion
Dataset #19 · 24831193