Molecule card · MolClass #35021
17509616
17509616: 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
- 17509616Antifungal Pump Inhibitors · compound_name17509616Mitochondrial Fusion · compound_name
- MolClass ID
- 35021
- InChIKey
- JUBSBNHJSGDWLF-WQLSENKSSA-N
- Canonical SMILES
- O=C3NC(=S)SC3(=Cc1ccc(o1)SCc2ccccc2)
- Standard InChI
- InChI=1S/C15H11NO2S3/c17-14-12(21-15(19)16-14)8-11-6-7-13(18-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,19)/b12-8-
- Stored Murcko scaffold
- o1c(SCc2ccccc2)ccc1C=C3S[CH]N[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.619
- 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 · 17509616
Mitochondrial Fusion
Dataset #19 · 17509616