Molecule card · MolClass #28336
24794225
24794225: 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
- 24794225Antifungal Pump Inhibitors · compound_name24794225Mitochondrial Fusion · compound_name
- MolClass ID
- 28336
- InChIKey
- DIGAMSZKMAZMRG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=NN(C3C(=O)N(C1CCCCC1)C(=O)C23)C(C)(C)CC(C)=O
- Standard InChI
- InChI=1S/C19H27N3O5/c1-11(23)10-19(2,3)22-15-13(14(20-22)18(26)27-4)16(24)21(17(15)25)12-8-6-5-7-9-12/h12-13,15H,5-10H2,1-4H3
- Stored Murcko scaffold
- N1=CC2[CH]N([CH]C2N1)C3CCCCC3
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.
- 14729730#32980
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.245
- 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 · 24794225
Mitochondrial Fusion
Dataset #19 · 24794225