Molecule card · MolClass #30017
47195982
47195982: 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
- 47195982Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30017
- InChIKey
- GXIUTNSKSHBGLA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=CN=C3Oc1ccccc1N3(C2(=O))
- Standard InChI
- InChI=1S/C13H10N2O4/c1-2-18-12(17)8-7-14-13-15(11(8)16)9-5-3-4-6-10(9)19-13/h3-7H,2H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C1Oc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.966
- 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 · 47195982