Molecule card · MolClass #33471
4242635
4242635: 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
- 4242635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33471
- InChIKey
- NGYYAZPHRXDUDE-UHFFFAOYSA-N
- Canonical SMILES
- COc1nc(nc(n1)N2CCCCC2)C(=N)NO
- Standard InChI
- InChI=1S/C10H16N6O2/c1-18-10-13-8(7(11)15-17)12-9(14-10)16-5-3-2-4-6-16/h17H,2-6H2,1H3,(H2,11,15)
- Stored Murcko scaffold
- n1cnc(nc1)N2CCCCC2
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.
- 1986340#15889
- 24780722#49820
- CSc1nc(N)nc(n1)N1CCCCC1#154736
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.293
- 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 · 4242635