Molecule card · MolClass #16925
1988607
1988607: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4246324Antifungal Pump Inhibitors · compound_name4246324Mitochondrial Fusion · compound_name
- MolClass ID
- 16925
- InChIKey
- DZKOKBITKSAHDQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)Nc1ccccc1(OC))n3c(cc2ccsc23)C(=O)OC
- Standard InChI
- InChI=1S/C19H20N2O4S/c1-4-14(17(22)20-13-7-5-6-8-16(13)24-2)21-15(19(23)25-3)11-12-9-10-26-18(12)21/h5-11,14H,4H2,1-3H3,(H,20,22)
- Stored Murcko scaffold
- s1ccc2ccn(c12)C[CH]Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.309
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1988607
Antifungal Pump Inhibitors
Dataset #18 · 4246324
Mitochondrial Fusion
Dataset #19 · 4246324