Molecule card · MolClass #27871
17507805
17507805: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17507805Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27871
- InChIKey
- OCRWEJGSBFHLKJ-RIYZIHGNSA-N
- Canonical SMILES
- Cc2cc(O)cc(O)c2(C=NCc1ccco1)
- Standard InChI
- InChI=1S/C13H13NO3/c1-9-5-10(15)6-13(16)12(9)8-14-7-11-3-2-4-17-11/h2-6,8,15-16H,7H2,1H3/b14-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Cc2occc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.612
- 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 · 17507805