Molecule card · MolClass #33214
49679879
49679879: 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
- 49679879Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33214
- InChIKey
- MEVAQDVJOAQEJL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2cc(c1cccc(c1)[N+](=O)[O-])c3C(=O)NC(=O)N(C)c3(n2)
- Standard InChI
- InChI=1S/C16H12N4O6/c1-19-13-12(14(21)18-16(19)23)10(7-11(17-13)15(22)26-2)8-4-3-5-9(6-8)20(24)25/h3-7H,1-2H3,(H,18,21,23)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3[CH]N[CH][N]c13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.956
- 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 · 49679879