Molecule card · MolClass #27520
852274
852274: 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
- 852274Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27520
- InChIKey
- FIXGNAMHTKLTLX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)Cn2nnnc2(c1nonc1(N))
- Standard InChI
- InChI=1S/C9H14N8O2/c1-9(2,3)11-5(18)4-17-8(12-15-16-17)6-7(10)14-19-13-6/h4H2,1-3H3,(H2,10,14)(H,11,18)
- Stored Murcko scaffold
- n1n[nH]c(n1)-c2nonc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.043
- 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 · 852274