Molecule card · MolClass #23846
ZINC16719778
ZINC16719778: 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
- ZINC16719778Metabolite Likeness · compound_name
- MolClass ID
- 23846
- InChIKey
- YYURVLYPGHLJKQ-ZROIWOOFSA-N
- Canonical SMILES
- N#Cc4c1CCCc1sc4(NC=C3C(=O)NC(=O)c2ccccc23)
- Standard InChI
- InChI=1S/C18H13N3O2S/c19-8-13-11-6-3-7-15(11)24-18(13)20-9-14-10-4-1-2-5-12(10)16(22)21-17(14)23/h1-2,4-5,9,20H,3,6-7H2,(H,21,22,23)/b14-9-
- Stored Murcko scaffold
- s1c(cc2c1CCC2)NC=C3[CH]N[CH]c4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.616
- 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 · ZINC16719778