Molecule card · MolClass #18088
1269670
1269670: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4259078Antifungal Pump Inhibitors · compound_name4259078Mitochondrial Fusion · compound_name
- MolClass ID
- 18088
- InChIKey
- HOUIPGYVDZZJNP-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NCC=2C1CC(C(C)C1(C)(C))C=2(NC(C)=O)
- Standard InChI
- InChI=1S/C15H24N2O2/c1-8-11-6-13(15(8,4)5)12(7-16-9(2)18)14(11)17-10(3)19/h8,11,13H,6-7H2,1-5H3,(H,16,18)(H,17,19)
- Stored Murcko scaffold
- C1=CC2CCC1C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.622
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1269670
Antifungal Pump Inhibitors
Dataset #18 · 4259078
Mitochondrial Fusion
Dataset #19 · 4259078