Molecule card · MolClass #35194
17402942
17402942: 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
- 17402942Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35194
- InChIKey
- REBXMCHIFCICTM-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cnc2ncnn12)c3ccccc3
- Standard InChI
- InChI=1S/C11H9N5/c12-10-9(8-4-2-1-3-5-8)6-13-11-14-7-15-16(10)11/h1-7H,12H2
- Stored Murcko scaffold
- n1cnn2cc(cnc12)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.533
- 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 · 17402942