Molecule card · MolClass #27306
22408968
22408968: 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
- 22408968Antifungal Pump Inhibitors · compound_name22408968Mitochondrial Fusion · compound_name
- MolClass ID
- 27306
- InChIKey
- RIXLRVOYIDGBIW-VLGSPTGOSA-N
- Canonical SMILES
- CC3=CSC(=Nc1cccnc1)N3(CC2CCCCC2)
- Standard InChI
- InChI=1S/C16H21N3S/c1-13-12-20-16(18-15-8-5-9-17-10-15)19(13)11-14-6-3-2-4-7-14/h5,8-10,12,14H,2-4,6-7,11H2,1H3/b18-16-
- Stored Murcko scaffold
- n1cccc(N=C2SC=CN2CC3CCCCC3)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.229
- 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 · 22408968
Mitochondrial Fusion
Dataset #19 · 22408968