Molecule card · MolClass #32861
26671074
26671074: 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
- 26671074Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32861
- InChIKey
- FHLIDJUQFANQQG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C3CC(=O)N(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C3(=O)
- Standard InChI
- InChI=1S/C18H16N4O7/c1-2-29-13-6-3-11(4-7-13)14-10-17(23)20(18(14)24)19-15-8-5-12(21(25)26)9-16(15)22(27)28/h3-9,14,19H,2,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NN2[CH]CC([CH]2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.194
- 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 · 26671074