Molecule card · MolClass #28344
17511723
17511723: 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
- 17511723Antifungal Pump Inhibitors · compound_name17511723Mitochondrial Fusion · compound_name
- MolClass ID
- 28344
- InChIKey
- BOSYLVLSCRTKPW-ACRUOGEOSA-N
- Canonical SMILES
- CC(=O)C2C(c1cccc(c1)Cl)C(C#N)(C#N)C3c4ccccc4(C=CN23)
- Standard InChI
- InChI=1S/C22H16ClN3O/c1-14(27)20-19(16-6-4-7-17(23)11-16)22(12-24,13-25)21-18-8-3-2-5-15(18)9-10-26(20)21/h2-11,19-21H,1H3/t19-,20-,21-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2CN3C=Cc4ccccc4C3C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.837
- 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 · 17511723
Mitochondrial Fusion
Dataset #19 · 17511723