Molecule card · MolClass #23667
ZINC28449112
ZINC28449112: 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
- ZINC28449112Metabolite Likeness · compound_name
- MolClass ID
- 23667
- InChIKey
- DBGAGTFJURSERC-BZSNNMDCSA-N
- Canonical SMILES
- CSCCC(C(=O)OCc1ccc(C#N)cc1)N2C(=O)C3CCCCC3(C2(=O))
- Standard InChI
- InChI=1S/C21H24N2O4S/c1-28-11-10-18(21(26)27-13-15-8-6-14(12-22)7-9-15)23-19(24)16-4-2-3-5-17(16)20(23)25/h6-9,16-18H,2-5,10-11,13H2,1H3/t16-,17-,18-/m0/s1
- Stored Murcko scaffold
- O([CH]CN1[CH]C2CCCCC2[CH]1)Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.189
- 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 · ZINC28449112