Molecule card · MolClass #29900
74374067
74374067: 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
- 74374067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29900
- InChIKey
- FFMXQJGTUTXUCC-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(N)nc(n1)c2cc(O)ccc2(O)
- Standard InChI
- InChI=1S/C9H9N5O2/c10-8-12-7(13-9(11)14-8)5-3-4(15)1-2-6(5)16/h1-3,15-16H,(H4,10,11,12,13,14)
- Stored Murcko scaffold
- n1cnc(nc1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.062
- 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 · 74374067