Molecule card · MolClass #31699
4241769
4241769: 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
- 4241769Antifungal Pump Inhibitors · compound_name4241769Mitochondrial Fusion · compound_name
- MolClass ID
- 31699
- InChIKey
- YQKIAPVBOXASPE-UHFFFAOYSA-N
- Canonical SMILES
- CC1(O)(CC(=O)N(O1)c2ccccc2)
- Standard InChI
- InChI=1S/C10H11NO3/c1-10(13)7-9(12)11(14-10)8-5-3-2-4-6-8/h2-6,13H,7H2,1H3
- Stored Murcko scaffold
- O1N([CH]CC1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 193.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.829
- 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 · 4241769
Mitochondrial Fusion
Dataset #19 · 4241769