Molecule card · MolClass #25887
26725847
26725847: 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
- 26725847Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25887
- InChIKey
- IDMQIZDTPHMAHG-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(c1ccccc1)n3nnnc3(N2)
- Standard InChI
- InChI=1S/C11H11N5/c1-8-7-10(9-5-3-2-4-6-9)16-11(12-8)13-14-15-16/h2-7,10H,1H3,(H,12,13,15)
- Stored Murcko scaffold
- n1nc2NC=CC(c3ccccc3)n2n1
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
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.337
- 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 · 26725847