Molecule card · MolClass #29167
26661672
26661672: 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
- 26661672Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29167
- InChIKey
- NXWLETLTSYTQRI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C2C=3C(=O)OC(C)=CC=3(OC(N)=C2[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H14N2O6/c1-8-6-11-13(16(19)23-8)12(14(18(20)21)15(17)24-11)9-4-3-5-10(7-9)22-2/h3-7,12H,17H2,1-2H3
- Stored Murcko scaffold
- O1C=CC=2OC=CC(c3ccccc3)C2[CH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.124
- 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 · 26661672