Molecule card · MolClass #25629
24796846
24796846: 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
- 24796846Antifungal Pump Inhibitors · compound_name24796846Mitochondrial Fusion · compound_name
- MolClass ID
- 25629
- InChIKey
- VBEXUTHCHITDKA-UHFFFAOYSA-N
- Canonical SMILES
- NC36(NC(=O)C4(O)(C5C1CC(C2C1C4(C23))C56))
- Standard InChI
- InChI=1S/C12H14N2O2/c13-12-7-3-1-2-4-5(3)9(12)8(4)11(16,6(2)7)10(15)14-12/h2-9,16H,1,13H2,(H,14,15)
- Stored Murcko scaffold
- [CH]1NC2C3C4CC5C3C1C6C2C4C56
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.122
- 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 · 24796846
Mitochondrial Fusion
Dataset #19 · 24796846