Molecule card · MolClass #16896
1974620
1974620: 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
- 16896
- InChIKey
- JKORVXWWMWCDAU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)c3cc(CC)sc3(NC1SCC(=O)Nc2cccc(C)c2)
- Standard InChI
- InChI=1S/C20H21N3O2S2/c1-4-9-23-19(25)16-11-15(5-2)27-18(16)22-20(23)26-12-17(24)21-14-8-6-7-13(3)10-14/h4,6-8,10-11H,1,5,9,12H2,2-3H3,(H,21,24)
- Stored Murcko scaffold
- N1=C(SC[CH]Nc2ccccc2)N[CH]c3ccsc13
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
- 5
- 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
- 99.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.593
- 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 · 1974620