Molecule card · MolClass #31529
4264407
4264407: 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
- 4264407Antifungal Pump Inhibitors · compound_name4264407Mitochondrial Fusion · compound_name
- MolClass ID
- 31529
- InChIKey
- XVXKHWPPBXOWKF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CC=1CC(=O)Nc2ccccc2(N=1)
- Standard InChI
- InChI=1S/C12H12N2O3/c1-17-12(16)7-8-6-11(15)14-10-5-3-2-4-9(10)13-8/h2-5H,6-7H2,1H3,(H,14,15)
- Stored Murcko scaffold
- N1=CC[CH]Nc2ccccc12
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.
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
- 67.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.1
- 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 · 4264407
Mitochondrial Fusion
Dataset #19 · 4264407