Molecule card · MolClass #30876
22412386
22412386: 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
- 22412386Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30876
- InChIKey
- BDXDWXGIWSTJJN-SREVYHEPSA-N
- Canonical SMILES
- COCCOC(=O)NC=Cc1nc(O)c2ccccc2(n1)
- Standard InChI
- InChI=1S/C14H15N3O4/c1-20-8-9-21-14(19)15-7-6-12-16-11-5-3-2-4-10(11)13(18)17-12/h2-7H,8-9H2,1H3,(H,15,19)(H,16,17,18)/b7-6-
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.314
- 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 · 22412386