Molecule card · MolClass #33469
3711842
3711842: 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
- 3711842Antifungal Pump Inhibitors · compound_name3711842Mitochondrial Fusion · compound_name
- MolClass ID
- 33469
- InChIKey
- BMJUSKUKEOQRFS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c3cn4c2CCCCc2sc4(n3)
- Standard InChI
- InChI=1S/C15H14N2S/c1-2-6-11(7-3-1)12-10-17-13-8-4-5-9-14(13)18-15(17)16-12/h1-3,6-7,10H,4-5,8-9H2
- Stored Murcko scaffold
- n1c(cn2c1sc3c2CCCC3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.486
- 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 · 3711842
Mitochondrial Fusion
Dataset #19 · 3711842