Molecule card · MolClass #26661
3714279
3714279: 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
- 3714279Antifungal Pump Inhibitors · compound_name3714279Mitochondrial Fusion · compound_name
- MolClass ID
- 26661
- InChIKey
- ZCJFNNGFDOCUAI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)NC3(O)(c4ccccc4(C(=O)C23(O)))
- Standard InChI
- InChI=1S/C16H13NO4/c1-21-9-6-7-12-13(8-9)17-16(20)11-5-3-2-4-10(11)14(18)15(12,16)19/h2-8,17,19-20H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C3c4ccccc4NC23
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.072
- 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 · 3714279
Mitochondrial Fusion
Dataset #19 · 3714279