Molecule card · MolClass #23885
ZINC00115820
ZINC00115820: 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
- ZINC00115820Metabolite Likeness · compound_name
- MolClass ID
- 23885
- InChIKey
- AMPBCOSRNFGBOP-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1ccc(cc1)C(=O)Nc2c(C)csc2(C(=O)OC)
- Standard InChI
- InChI=1S/C17H19NO3S/c1-4-5-12-6-8-13(9-7-12)16(19)18-14-11(2)10-22-15(14)17(20)21-3/h6-10H,4-5H2,1-3H3,(H,18,19)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.396
- 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 · ZINC00115820