Molecule card · MolClass #32659
857473
857473: 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
- 857473Antifungal Pump Inhibitors · compound_name857473Mitochondrial Fusion · compound_name
- MolClass ID
- 32659
- InChIKey
- NTPLSQMFBRPOSK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc2C(=O)N3CCCCCC3(=Nc12)
- Standard InChI
- InChI=1S/C12H14N2OS/c1-8-7-16-11-10(8)13-9-5-3-2-4-6-14(9)12(11)15/h7H,2-6H2,1H3
- Stored Murcko scaffold
- N=1c2ccsc2[CH]N3C1CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.163
- 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 · 857473
Mitochondrial Fusion
Dataset #19 · 857473