Molecule card · MolClass #17701
1542414
1542414: 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
- 17701
- InChIKey
- GMMOOAAQKGQMIM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2nnc(n2(CC(=C)C))SCC(=O)O
- Standard InChI
- InChI=1S/C16H19N3O4S/c1-10(2)8-19-15(17-18-16(19)24-9-14(20)21)11-5-6-12(22-3)13(7-11)23-4/h5-7H,1,8-9H2,2-4H3,(H,20,21)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2ccccc2
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
- 2
- 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
- 111.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 1542414