Molecule card · MolClass #30968
26671135
26671135: 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
- 26671135Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30968
- InChIKey
- BDBHTSSTGYLQPB-YFHOEESVSA-N
- Canonical SMILES
- COC(=O)C=2C(C)=NC(=Cc1cccc(OC)c1(O))C=2(O)
- Standard InChI
- InChI=1S/C15H15NO5/c1-8-12(15(19)21-3)14(18)10(16-8)7-9-5-4-6-11(20-2)13(9)17/h4-7,17-18H,1-3H3/b10-7-
- Stored Murcko scaffold
- N1=CC=CC1=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.847
- 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 · 26671135