Molecule card · MolClass #26181
865147
865147: 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
- 865147Antifungal Pump Inhibitors · compound_name865147Mitochondrial Fusion · compound_name
- MolClass ID
- 26181
- InChIKey
- SCJQJXRPPKCQJB-UHFFFAOYSA-N
- Canonical SMILES
- c1cncc(c1)c3nn2cnnc2s3
- Standard InChI
- InChI=1S/C8H5N5S/c1-2-6(4-9-3-1)7-12-13-5-10-11-8(13)14-7/h1-5H
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-c3cnccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.863
- 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 · 865147
Mitochondrial Fusion
Dataset #19 · 865147