Molecule card · MolClass #31106
7977081
7977081: 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
- 7977081Antifungal Pump Inhibitors · compound_name7977081Mitochondrial Fusion · compound_name
- MolClass ID
- 31106
- InChIKey
- ZAWXEKWIVKRFGX-UHFFFAOYSA-N
- Canonical SMILES
- CCN3c4ccccc4(NC2C3(C(C(C)=O)C(=O)N2(c1ccc(cc1)Cl)))
- Standard InChI
- InChI=1S/C20H20ClN3O2/c1-3-23-16-7-5-4-6-15(16)22-19-18(23)17(12(2)25)20(26)24(19)14-10-8-13(21)9-11-14/h4-11,17-19,22H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CC3Nc4ccccc4NC23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.845 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.298
- 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 · 7977081
Mitochondrial Fusion
Dataset #19 · 7977081