Molecule card · MolClass #29263
24831759
24831759: 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
- 24831759Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29263
- InChIKey
- SPFSDHRJFXGBCM-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C1CCCCCN1c3cccc(c23)Cl
- Standard InChI
- InChI=1S/C13H13ClN2O/c14-9-5-4-6-10-12(9)13(17)15-11-7-2-1-3-8-16(10)11/h4-6H,1-3,7-8H2
- Stored Murcko scaffold
- N=1[CH]c2ccccc2N3C1CCCCC3
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.
- 24824612#39920
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.547
- 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 · 24831759