Molecule card · MolClass #29344
24829993
24829993: 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
- 24829993Antifungal Pump Inhibitors · compound_name24829993Mitochondrial Fusion · compound_name
- MolClass ID
- 29344
- InChIKey
- BKLCLPKXFLEDSN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)C[n+]2ccn(c2)C=3C(=O)c4ccccc4(C=3([O-]))
- Standard InChI
- InChI=1S/C21H17N3O3/c1-14-6-8-15(9-7-14)22-18(25)12-23-10-11-24(13-23)19-20(26)16-4-2-3-5-17(16)21(19)27/h2-11,13H,12H2,1H3,(H-,22,25,26,27)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C[n+]2ccn(c2)C3=Cc4ccccc4[CH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.667
- 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 · 24829993
Mitochondrial Fusion
Dataset #19 · 24829993