Molecule card · MolClass #27051
24812980
24812980: 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
- 24812980Antifungal Pump Inhibitors · compound_name24812980Mitochondrial Fusion · compound_name
- MolClass ID
- 27051
- InChIKey
- YRPGNKJOKGQCKN-UHFFFAOYSA-N
- Canonical SMILES
- OC2c1cc(ccc1Sc3ncnn23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H6N4O3S/c14-8-6-3-5(13(15)16)1-2-7(6)17-9-10-4-11-12(8)9/h1-4,8,14H
- Stored Murcko scaffold
- n1cnn2c1Sc3ccccc3C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.901
- 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 · 24812980
Mitochondrial Fusion
Dataset #19 · 24812980