Molecule card · MolClass #29652
3717319
3717319: 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
- 3717319Antifungal Pump Inhibitors · compound_name3717319Mitochondrial Fusion · compound_name
- MolClass ID
- 29652
- InChIKey
- ZGCYJJMQNSRQOJ-UHFFFAOYSA-N
- Canonical SMILES
- NC13(CC2CC(C1)CC(CO)(C2)O3)
- Standard InChI
- InChI=1S/C10H17NO2/c11-10-4-7-1-8(5-10)3-9(2-7,6-12)13-10/h7-8,12H,1-6,11H2
- Stored Murcko scaffold
- O1C2CC3CC1CC(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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 183.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.569
- 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 · 3717319
Mitochondrial Fusion
Dataset #19 · 3717319