Molecule card · MolClass #29203
49645770
49645770: 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
- 49645770Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29203
- InChIKey
- NYHYQDXXVQAQGX-UHFFFAOYSA-N
- Canonical SMILES
- COC2(C=CC(=O)C=C2(NC(=O)c1ccccc1(OC(C)=O)))(OC)
- Standard InChI
- InChI=1S/C17H17NO6/c1-11(19)24-14-7-5-4-6-13(14)16(21)18-15-10-12(20)8-9-17(15,22-2)23-3/h4-10H,1-3H3,(H,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC2=C[CH]C=CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.947
- 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 · 49645770