Molecule card · MolClass #16869
3124619
3124619: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16869
- InChIKey
- RSWANOJUALMRIZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(cc4(NC(=O)CCN3C(=O)c1ccccc1SC2NCCCC23))Cl
- Standard InChI
- InChI=1S/C22H18ClN3O2S/c1-14-8-9-15(23)13-17(14)25-20(27)10-12-26-18-6-4-11-24-21(18)29-19-7-3-2-5-16(19)22(26)28/h2-9,11,13H,10,12H2,1H3,(H,25,27)
- Stored Murcko scaffold
- n1cccc2c1Sc3ccccc3[CH]N2CC[CH]Nc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.917 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.622
- 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 · 3124619