Molecule card · MolClass #33869
24822747
24822747: 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
- 24822747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33869
- InChIKey
- RRMWCFQMKNEBAM-FYWRMAATSA-N
- Canonical SMILES
- CN2CCNC2(=C(C(=C(Cl)Cl)N(C)Cc1ccccc1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C15H18Cl2N4O2/c1-19-9-8-18-15(19)13(21(22)23)12(14(16)17)20(2)10-11-6-4-3-5-7-11/h3-7,18H,8-10H2,1-2H3/b15-13+
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]C=C2NCCN2
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.
- 24811189#38182
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.85
- 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 · 24822747