Molecule card · MolClass #27914
22413747
22413747: 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
- 22413747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27914
- InChIKey
- YKGSHRSKBPJCBD-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nonc2(NC(=O)NN=C1CCCCC1)
- Standard InChI
- InChI=1S/C9H14N6O2/c10-7-8(15-17-14-7)11-9(16)13-12-6-4-2-1-3-5-6/h1-5H2,(H2,10,14)(H2,11,13,15,16)
- Stored Murcko scaffold
- n1onc(c1)N[CH]NN=C2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.5
- 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 · 22413747