Molecule card · MolClass #30732
14726979
14726979: 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
- 14726979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30732
- InChIKey
- YIIMXYXRSJHQIU-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2nnc(NC(=O)c1cccnc1Cl)n2
- Standard InChI
- InChI=1S/C10H11ClN6O/c1-2-6-17-15-10(14-16-17)13-9(18)7-4-3-5-12-8(7)11/h3-5H,2,6H2,1H3,(H,13,15,18)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]c2cnccc2
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.
- 14726803#42074
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 85.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.687 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.708
- 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 · 14726979