Molecule card · MolClass #26597
3713954
3713954: 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
- 3713954Antifungal Pump Inhibitors · compound_name3713954Mitochondrial Fusion · compound_name
- MolClass ID
- 26597
- InChIKey
- VTEORJOCYBNXNQ-UHFFFAOYSA-N
- Canonical SMILES
- CC12(CN3C(O)C(C)(C1)CC(C)(C2)C3(O))
- Standard InChI
- InChI=1S/C12H21NO2/c1-10-4-11(2)6-12(3,5-10)9(15)13(7-10)8(11)14/h8-9,14-15H,4-7H2,1-3H3
- Stored Murcko scaffold
- N12CC3CC(C1)CC(C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.318
- 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 · 3713954
Mitochondrial Fusion
Dataset #19 · 3713954