Molecule card · MolClass #25866
47195770
47195770: 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
- 47195770Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25866
- InChIKey
- HHFCAUSIBNOUOP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)ccc2nnnn23
- Standard InChI
- InChI=1S/C9H6N4/c1-2-4-8-7(3-1)5-6-9-10-11-12-13(8)9/h1-6H
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2n1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.907
- 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 · 47195770