Molecule card · MolClass #30357
17402498
17402498: 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
- 17402498Antifungal Pump Inhibitors · compound_name17402498Mitochondrial Fusion · compound_name
- MolClass ID
- 30357
- InChIKey
- SKXNJJNHQHIVNP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CC3=C(O)C=CN(Cc2cccc1ccccc12)C3(=O)
- Standard InChI
- InChI=1S/C19H17NO4/c1-24-18(22)11-16-17(21)9-10-20(19(16)23)12-14-7-4-6-13-5-2-3-8-15(13)14/h2-10,21H,11-12H2,1H3
- Stored Murcko scaffold
- C1=C[CH]N(C=C1)Cc2cccc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.627
- 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 · 17402498
Mitochondrial Fusion
Dataset #19 · 17402498