Molecule card · MolClass #29315
3712760
3712760: 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
- 3712760Antifungal Pump Inhibitors · compound_name3712760Mitochondrial Fusion · compound_name
- MolClass ID
- 29315
- InChIKey
- GZSRYRGCZKSDBY-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=C1C=C(C)OC(C)=C1)C(=O)SC2=S
- Standard InChI
- InChI=1S/C12H13NO2S2/c1-4-13-10(11(14)17-12(13)16)9-5-7(2)15-8(3)6-9/h5-6H,4H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]S[CH]C1=C2C=COC=C2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.167
- 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 · 3712760
Mitochondrial Fusion
Dataset #19 · 3712760