Molecule card · MolClass #31271
7972999
7972999: 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
- 7972999Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31271
- InChIKey
- GGDYBUUGXKPINI-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc(OCc2nc1ccccc1n2(C))c4ccccc34
- Standard InChI
- InChI=1S/C18H16N4O/c1-12-13-7-3-4-8-14(13)18(21-20-12)23-11-17-19-15-9-5-6-10-16(15)22(17)2/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- n1nc(OCc2nc3ccccc3[nH]2)c4ccccc4c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.483
- 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 · 7972999