Molecule card · MolClass #32925
26665692
26665692: 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
- 26665692Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32925
- InChIKey
- JVMQNYSUHPKVRV-WSDLNYQXSA-N
- Canonical SMILES
- CN4C(=O)c3c(nc(NN=Cc1cccnc1)n3(Cc2ccccc2))N(C)C4(=O)
- Standard InChI
- InChI=1S/C20H19N7O2/c1-25-17-16(18(28)26(2)20(25)29)27(13-14-7-4-3-5-8-14)19(23-17)24-22-12-15-9-6-10-21-11-15/h3-12H,13H2,1-2H3,(H,23,24)/b22-12+
- Stored Murcko scaffold
- n1cnc2nc(NN=Cc3cnccc3)n(c2c1)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.116
- 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 · 26665692