Molecule card · MolClass #33021
14739709
14739709: 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
- 14739709Antifungal Pump Inhibitors · compound_name14739709Mitochondrial Fusion · compound_name
- MolClass ID
- 33021
- InChIKey
- UPNORYBEOBOYOY-UHFFFAOYSA-O
- Canonical SMILES
- COC(=O)c1ccc(cc1)NC(=O)CC[N+]2CCCCC2
- Standard InChI
- InChI=1S/C16H22N2O3/c1-21-16(20)13-5-7-14(8-6-13)17-15(19)9-12-18-10-3-2-4-11-18/h5-8H,2-4,9-12H2,1H3,(H,17,19)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC[NH+]2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.6
- 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 · 14739709
Mitochondrial Fusion
Dataset #19 · 14739709