Molecule card · MolClass #16660
1912084
1912084: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24818039Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 16660
- InChIKey
- DRODYRLLEVCLTL-UHFFFAOYSA-N
- Canonical SMILES
- c1cnn(c1)C2CNCC(N2)n3cccn3
- Standard InChI
- InChI=1S/C10H8N6/c1-3-12-15(5-1)9-7-11-8-10(14-9)16-6-2-4-13-16/h1-8H
- Stored Murcko scaffold
- n1cc(nc(c1)-n2nccc2)-n3nccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.022
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1912084
Antifungal Pump Inhibitors
Dataset #18 · 24818039