Molecule card · MolClass #25512
24803079
24803079: 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
- 24803079Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25512
- InChIKey
- VCJQVKYEXJVRNX-UHFFFAOYSA-N
- Canonical SMILES
- c2ccc(c1nnn[nH]1)c(c2)c3nn[nH]n3
- Standard InChI
- InChI=1S/C8H4N8/c1-2-4-6(8-11-15-16-12-8)5(3-1)7-9-13-14-10-7/h1-4H
- Stored Murcko scaffold
- n1n[nH]c(n1)-c2ccccc2-c3nn[nH]n3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.809
- 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 · 24803079