Molecule card · MolClass #31806
849517
849517: 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
- 849517Antifungal Pump Inhibitors · compound_name849517Mitochondrial Fusion · compound_name
- MolClass ID
- 31806
- InChIKey
- XODOLRXSMDLCKO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C(O)c2nccn2(C)
- Standard InChI
- InChI=1S/C10H12N2O2/c1-7-3-4-8(14-7)9(13)10-11-5-6-12(10)2/h3-6,9,13H,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1Cc2occc2
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.
- 3713090#38711
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.027
- 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 · 849517
Mitochondrial Fusion
Dataset #19 · 849517