Molecule card · MolClass #26876
860547
860547: 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
- 860547Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26876
- InChIKey
- JHHPBWJSRSFVSQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)n2nc(nc2(n1))N3C(=O)CCC3(=O)
- Standard InChI
- InChI=1S/C10H9N5O3/c1-5-4-8(18)15-9(11-5)12-10(13-15)14-6(16)2-3-7(14)17/h4,18H,2-3H2,1H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)N3[CH]CC[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.482
- 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 · 860547