Molecule card · MolClass #30983
14724632
14724632: 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
- 14724632Antifungal Pump Inhibitors · compound_name14724632Mitochondrial Fusion · compound_name
- MolClass ID
- 30983
- InChIKey
- HOAKAIQPXAXYJA-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1CC(CC(O)=C1C(c2cccnc2)C=3(C#N))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C22H18ClN3O/c1-13-18(11-24)21(15-3-2-8-25-12-15)22-19(26-13)9-16(10-20(22)27)14-4-6-17(23)7-5-14/h2-8,12,16,21,27H,9-10H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=CN=C3C2=CCC(c4ccccc4)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.505
- 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 · 14724632
Mitochondrial Fusion
Dataset #19 · 14724632