Molecule card · MolClass #6008
150366-18-0
150366-18-0: 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
- 6008
- InChIKey
- ZMMDIASCSLFNFE-UHFFFAOYSA-N
- Canonical SMILES
- COCC3CN(c1ccc2nc(C(O)CCC#N)sc2(c1))C(=O)O3
- Standard InChI
- InChI=1S/C16H17N3O4S/c1-22-9-11-8-19(16(21)23-11)10-4-5-12-14(7-10)24-15(18-12)13(20)3-2-6-17/h4-5,7,11,13,20H,2-3,8-9H2,1H3
- Stored Murcko scaffold
- n1csc2cc(ccc12)N3[CH]OCC3
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
- 7
- 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
- 123.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.069
- 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.
Toxicity Benchmark
Dataset #5 · 150366-18-0