Molecule card · MolClass #17538
1623219
1623219: 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
- 17538
- InChIKey
- DNBLVMUPCLTMMZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSC3Nc1ccccc1C(=O)N3(Cc2ccccc2(OC))
- Standard InChI
- InChI=1S/C20H20N2O4S/c1-3-26-18(23)13-27-20-21-16-10-6-5-9-15(16)19(24)22(20)12-14-8-4-7-11-17(14)25-2/h4-11H,3,12-13H2,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)Cc3ccccc3
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.
- K284-0591#24988
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.37
- 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 · 1623219