Molecule card · MolClass #27494
22404362
22404362: 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
- 22404362Antifungal Pump Inhibitors · compound_name22404362Mitochondrial Fusion · compound_name
- MolClass ID
- 27494
- InChIKey
- AESFKJYLIBJDPY-VIZOYTHASA-N
- Canonical SMILES
- Cn1cc2C(=O)N(C=Nc2(n1))N=Cc3ccccc3
- Standard InChI
- InChI=1S/C13H11N5O/c1-17-8-11-12(16-17)14-9-18(13(11)19)15-7-10-5-3-2-4-6-10/h2-9H,1H3/b15-7+
- Stored Murcko scaffold
- N1=CN(N=Cc2ccccc2)[CH]c3c[nH]nc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.286
- 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 · 22404362
Mitochondrial Fusion
Dataset #19 · 22404362