Molecule card · MolClass #28502
17408836
17408836: 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
- 17408836Antifungal Pump Inhibitors · compound_name17408836Mitochondrial Fusion · compound_name
- MolClass ID
- 28502
- InChIKey
- ZLBXEIKKKMORAV-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c1c(CCS1)nc3cc(nn23)c4ccccc4
- Standard InChI
- InChI=1S/C14H11N3OS/c18-14-13-10(6-7-19-13)15-12-8-11(16-17(12)14)9-4-2-1-3-5-9/h1-5,8,18H,6-7H2
- Stored Murcko scaffold
- n1c2cc(nn2cc3SCCc13)-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.
- 24797011#41018
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 75.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.331
- 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 · 17408836
Mitochondrial Fusion
Dataset #19 · 17408836