Molecule card · MolClass #28827
24795259
24795259: 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
- 24795259Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28827
- InChIKey
- FJHISDRNODLIQF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Nc2ccc(nn2)n3ccnc3
- Standard InChI
- InChI=1S/C13H11N5/c1-2-4-11(5-3-1)15-12-6-7-13(17-16-12)18-9-8-14-10-18/h1-10H,(H,15,16)
- Stored Murcko scaffold
- n1ccn(c1)-c2nnc(cc2)Nc3ccccc3
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.
- 17406870#51136
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.418
- 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 · 24795259