Molecule card · MolClass #33621
17513123
17513123: 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
- 17513123Antifungal Pump Inhibitors · compound_name17513123Mitochondrial Fusion · compound_name
- MolClass ID
- 33621
- InChIKey
- BRVRWKUUQOQGHO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C5c3c(ccc2ccccc23)OC=4N=Cn6nc(nc6(C=45))c7ccco7
- Standard InChI
- InChI=1S/C28H20N4O4/c1-33-19-11-10-17(14-22(19)34-2)23-24-18-7-4-3-6-16(18)9-12-20(24)36-28-25(23)27-30-26(21-8-5-13-35-21)31-32(27)15-29-28/h3-15,23H,1-2H3
- Stored Murcko scaffold
- n1cn2nc(nc2c3c1Oc4ccc5ccccc5c4C3c6ccccc6)-c7occc7
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.
- 17505015#43413
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
- 83.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.083
- 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 · 17513123
Mitochondrial Fusion
Dataset #19 · 17513123