Molecule card · MolClass #29412
26729721
26729721: 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
- 26729721Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29412
- InChIKey
- RAHMEIYSYSLMKE-UHFFFAOYSA-N
- Canonical SMILES
- Nc2cc(c1ccccc1)n3c4ccccc4(nc3(n2))
- Standard InChI
- InChI=1S/C16H12N4/c17-15-10-14(11-6-2-1-3-7-11)20-13-9-5-4-8-12(13)18-16(20)19-15/h1-10H,(H2,17,18,19)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)n3c1nc4ccccc43
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.
- 1917454#13007
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 56.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.187
- 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 · 26729721