Molecule card · MolClass #30307
24821233
24821233: 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
- 24821233Antifungal Pump Inhibitors · compound_name24821233Mitochondrial Fusion · compound_name
- MolClass ID
- 30307
- InChIKey
- MOVLVBZQGVQSQG-BHGWPJFGSA-N
- Canonical SMILES
- O=C2CC3c4ccccc4(CCN3(C(=O)C2(C=NOCc1ccc(cc1Cl)Cl)))
- Standard InChI
- InChI=1S/C21H18Cl2N2O3/c22-15-6-5-14(18(23)9-15)12-28-24-11-17-20(26)10-19-16-4-2-1-3-13(16)7-8-25(19)21(17)27/h1-6,9,11,17,19H,7-8,10,12H2/b24-11+
- Stored Murcko scaffold
- N(OCc1ccccc1)=CC2[CH]N3CCc4ccccc4C3C[CH]2
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
- 3
- 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
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.142
- 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 · 24821233
Mitochondrial Fusion
Dataset #19 · 24821233