Molecule card · MolClass #14687
3021226
3021226: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22413574Antifungal Pump Inhibitors · compound_name22413574Mitochondrial Fusion · compound_name
- MolClass ID
- 14687
- InChIKey
- NXIDBHKWPOTQRS-UHFFFAOYSA-N
- Canonical SMILES
- CCN2CCSC2(=CC=CC1=[N+](CC)CCS1)
- Standard InChI
- InChI=1S/C13H21N2S2/c1-3-14-8-10-16-12(14)6-5-7-13-15(4-2)9-11-17-13/h5-7H,3-4,8-11H2,1-2H3/q+1
- Stored Murcko scaffold
- S1C(=CC=CC=2SCC[NH+]2)NCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.87
- 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 · 3021226
Antifungal Pump Inhibitors
Dataset #18 · 22413574
Mitochondrial Fusion
Dataset #19 · 22413574