Molecule card · MolClass #35031
17510400
17510400: 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
- 17510400Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35031
- InChIKey
- QLIXPHNMNJLWDA-KGENOOAVSA-N
- Canonical SMILES
- CCCCCC(=O)Nc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H22N4O4/c1-2-3-4-5-19(25)22-17-10-8-16(9-11-17)20(26)23-21-14-15-6-12-18(13-7-15)24(27)28/h6-14H,2-5H2,1H3,(H,22,25)(H,23,26)/b21-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.1
- 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 · 17510400