Molecule card · MolClass #16148
1983738
1983738: 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
- 16148
- InChIKey
- ABHOMQUXBZBPDK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN1CNc2c(C1(=O))c(cs2)c3ccc(OC)c(c3)OC
- Standard InChI
- InChI=1S/C17H16N2O5S/c1-22-12-5-4-10(6-13(12)23-2)11-8-25-16-15(11)17(21)19(9-18-16)7-14(20)24-3/h4-6,8-9H,7H2,1-3H3
- Stored Murcko scaffold
- N1=CN[CH]c2c1scc2-c3ccccc3
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.
- 1943515#15313
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.137
- 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 · 1983738