Molecule card · MolClass #32104
26664425
26664425: 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
- 26664425Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32104
- InChIKey
- SQVRTCIIPOPEAG-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc(NC(C)(C)C)c3cnn(c1ccccc1)c3(n2)
- Standard InChI
- InChI=1S/C17H21N5/c1-5-14-19-15(21-17(2,3)4)13-11-18-22(16(13)20-14)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.196
- 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 · 26664425