Molecule card · MolClass #31302
24783137
24783137: 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
- 24783137Antifungal Pump Inhibitors · compound_name24783137Mitochondrial Fusion · compound_name
- MolClass ID
- 31302
- InChIKey
- XABDVIIAQGVVNF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)N2CCn3c(C)ccc3(C2(C))
- Standard InChI
- InChI=1S/C17H20N2O/c1-12-4-7-15(8-5-12)17(20)19-11-10-18-13(2)6-9-16(18)14(19)3/h4-9,14H,10-11H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2Cc3cccn3CC2
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
- 2
- 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
- 25.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.158
- 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 · 24783137
Mitochondrial Fusion
Dataset #19 · 24783137