Molecule card · MolClass #29850
24836119
24836119: 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
- 24836119Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29850
- InChIKey
- MZVUEGXODZWHEF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)n2ncc(C#N)c2(N)
- Standard InChI
- InChI=1S/C9H8N6O/c1-5-2-7(16)14-9(13-5)15-8(11)6(3-10)4-12-15/h2,4H,11H2,1H3,(H,13,14,16)
- Stored Murcko scaffold
- n1cccnc1-n2nccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.551
- 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 · 24836119