Molecule card · MolClass #34037
4263634
4263634: 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
- 4263634Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34037
- InChIKey
- RKYSYAAGYUDXCL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc2ccccc12)n4nnc3ccccc34
- Standard InChI
- InChI=1S/C16H12N4/c1-11-10-16(17-13-7-3-2-6-12(11)13)20-15-9-5-4-8-14(15)18-19-20/h2-10H,1H3
- Stored Murcko scaffold
- n1nn(-c2nc3ccccc3cc2)c4ccccc14
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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.838
- 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 · 4263634