Molecule card · MolClass #30935
24822721
24822721: 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
- 24822721Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30935
- InChIKey
- HIYVQROLQYUFQE-MBPRGYFXSA-N
- Canonical SMILES
- CN3C(=O)c2ncn(CC(=O)NN=CC=Cc1ccccc1)c2N(C)C3(=O)
- Standard InChI
- InChI=1S/C18H18N6O3/c1-22-16-15(17(26)23(2)18(22)27)19-12-24(16)11-14(25)21-20-10-6-9-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,21,25)/b9-6+,20-10+
- Stored Murcko scaffold
- n1cnc2c(ncn2C[CH]NN=CC=Cc3ccccc3)c1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.858
- 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 · 24822721