Molecule card · MolClass #30979
859407
859407: 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
- 859407Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30979
- InChIKey
- WKDUYVGCDCDJJN-AMMQDNIMSA-N
- Canonical SMILES
- CC=1CC2(ON=1)(C(CCCC2(=NO))=NO)
- Standard InChI
- InChI=1S/C9H13N3O3/c1-6-5-9(15-12-6)7(10-13)3-2-4-8(9)11-14/h13-14H,2-5H2,1H3/b10-7+,11-8+
- Stored Murcko scaffold
- N=1OC2([CH]CCC[CH]2)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.187
- 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 · 859407