Molecule card · MolClass #34698
24791756
24791756: 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
- 24791756Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34698
- InChIKey
- DCLCTUKJTBRDJZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc(cc1Cl)[N+](=O)[O-])C(=O)Nc2ccc(cc2)C(N)=O
- Standard InChI
- InChI=1S/C16H14ClN3O5/c1-9(25-14-7-6-12(20(23)24)8-13(14)17)16(22)19-11-4-2-10(3-5-11)15(18)21/h2-9H,1H3,(H2,18,21)(H,19,22)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.753 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.602
- 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 · 24791756