Molecule card · MolClass #29419
859521
859521: 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
- 859521Antifungal Pump Inhibitors · compound_name859521Mitochondrial Fusion · compound_name
- MolClass ID
- 29419
- InChIKey
- TUABJPJIDAZZAO-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3=C(N)SC1(CCCCC1)SC3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H18N2S2/c17-11-13-14(12-7-3-1-4-8-12)19-16(20-15(13)18)9-5-2-6-10-16/h1,3-4,7-8,14H,2,5-6,9-10,18H2
- Stored Murcko scaffold
- S1C=CC(SC12CCCCC2)c3ccccc3
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
- 2
- 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
- 100.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.442
- 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 · 859521
Mitochondrial Fusion
Dataset #19 · 859521