Molecule card · MolClass #28305
3715996
3715996: 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
- 3715996Antifungal Pump Inhibitors · compound_name3715996Mitochondrial Fusion · compound_name
- MolClass ID
- 28305
- InChIKey
- UHXVZBGKCBMUBO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N(Cc1ccccc1)c2ncc4c(n2)C(=O)C(C#N)=C3C=CC=CN34
- Standard InChI
- InChI=1S/C21H15N5O2/c1-14(27)26(13-15-7-3-2-4-8-15)21-23-12-18-19(24-21)20(28)16(11-22)17-9-5-6-10-25(17)18/h2-10,12H,13H2,1H3
- Stored Murcko scaffold
- n1cc2c(nc1[N]Cc3ccccc3)[CH]C=C4C=CC=CN42
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.777
- 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 · 3715996
Mitochondrial Fusion
Dataset #19 · 3715996