Molecule card · MolClass #26218
24797562
24797562: 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
- 24797562Antifungal Pump Inhibitors · compound_name24797562Mitochondrial Fusion · compound_name
- MolClass ID
- 26218
- InChIKey
- ZJVQYXNXKQVDCA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(O)c1)C=2CC(NN=2)c4cc(cc3COCOc34)Cl
- Standard InChI
- InChI=1S/C18H17ClN2O4/c1-23-12-2-3-13(17(22)6-12)15-7-16(21-20-15)14-5-11(19)4-10-8-24-9-25-18(10)14/h2-6,16,21-22H,7-9H2,1H3
- Stored Murcko scaffold
- N=1NC(c2cccc3c2OCOC3)CC1c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.792 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.899
- 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 · 24797562
Mitochondrial Fusion
Dataset #19 · 24797562