Molecule card · MolClass #33237
24781499
24781499: 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
- 24781499Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33237
- InChIKey
- DAZVUHQUJWQWCZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(C)n(CC(=O)N1CCCC(C1)C(=O)c2ccc(cc2(C))Cl)n3
- Standard InChI
- InChI=1S/C19H23ClN4O2/c1-12-9-16(20)6-7-17(12)19(26)15-5-4-8-23(10-15)18(25)11-24-14(3)21-13(2)22-24/h6-7,9,15H,4-5,8,10-11H2,1-3H3
- Stored Murcko scaffold
- n1cnn(c1)C[CH]N2CCCC([CH]c3ccccc3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.794
- 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 · 24781499