Molecule card · MolClass #33506
17506087
17506087: 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
- 17506087Antifungal Pump Inhibitors · compound_name17506087Mitochondrial Fusion · compound_name
- MolClass ID
- 33506
- InChIKey
- AUKQTOHWBPYLGE-UHFFFAOYSA-N
- Canonical SMILES
- CC1Oc3ccccc3(OC1(O)c2ccccn2)
- Standard InChI
- InChI=1S/C14H13NO3/c1-10-14(16,13-8-4-5-9-15-13)18-12-7-3-2-6-11(12)17-10/h2-10,16H,1H3
- Stored Murcko scaffold
- n1ccccc1C2Oc3ccccc3OC2
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
- 51.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.599
- 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 · 17506087
Mitochondrial Fusion
Dataset #19 · 17506087