Molecule card · MolClass #15811
1946970
1946970: 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
- 15811
- InChIKey
- DNPGFNLFHFBFMT-JXAWBTAJSA-N
- Canonical SMILES
- CCOC(=O)C3=CSC(=C1c2cccc(OCC)c2(NC(C)(C)C1=S))S3
- Standard InChI
- InChI=1S/C19H21NO3S3/c1-5-22-12-9-7-8-11-14(16(24)19(3,4)20-15(11)12)18-25-10-13(26-18)17(21)23-6-2/h7-10,20H,5-6H2,1-4H3/b18-14-
- Stored Murcko scaffold
- S1C=CSC1=C2[CH]CNc3ccccc32
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
- 3
- 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
- 130.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.1
- 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 · 1946970