Molecule card · MolClass #29925
24823357
24823357: 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
- 24823357Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29925
- InChIKey
- VKRGPDJCPFGKHB-ONNFQVAWSA-N
- Canonical SMILES
- Cc2ccc(C=NNc1cnnc(O)n1)o2
- Standard InChI
- InChI=1S/C9H9N5O2/c1-6-2-3-7(16-6)4-10-13-8-5-11-14-9(15)12-8/h2-5H,1H3,(H2,12,13,14,15)/b10-4+
- Stored Murcko scaffold
- n1ncc(nc1)NN=Cc2occc2
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.
- 24823619#46521
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.204
- 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 · 24823357