Molecule card · MolClass #23551
ZINC18098983
ZINC18098983: 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
- Imported compound names
- ZINC18098983Metabolite Likeness · compound_name
- MolClass ID
- 23551
- InChIKey
- JEEGAQKESUZPEU-SEGBCRLWSA-N
- Canonical SMILES
- CCC4=NNC(=NC(=O)C23(CC1CC(CC(O)(C1)C2)C3))S4
- Standard InChI
- InChI=1S/C15H21N3O2S/c1-2-11-17-18-13(21-11)16-12(19)14-4-9-3-10(5-14)7-15(20,6-9)8-14/h9-10,20H,2-8H2,1H3,(H,16,18,19)/t9-,10+,14?,15?
- Stored Murcko scaffold
- N1=CSC(=N[CH]C23CC4CC(CC(C4)C2)C3)N1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.655
- 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.
Metabolite Likeness
Dataset #15 · ZINC18098983