Molecule card · MolClass #16849
1985767
1985767: 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
- 16849
- InChIKey
- ACOOOFJFSUVIME-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C1Cc3c(CO1)sc4NC(N(Cc2ccccc2)C(=O)c34)SCC(=O)O
- Standard InChI
- InChI=1S/C21H22N2O4S2/c1-12(2)15-8-14-16(10-27-15)29-19-18(14)20(26)23(9-13-6-4-3-5-7-13)21(22-19)28-11-17(24)25/h3-7,12,15H,8-11H2,1-2H3,(H,24,25)
- Stored Murcko scaffold
- N1=CN([CH]c2c1sc3c2CCOC3)Cc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.127
- 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 · 1985767