Molecule card · MolClass #23572
ZINC23750898
ZINC23750898: 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
- ZINC23750898Metabolite Likeness · compound_name
- MolClass ID
- 23572
- InChIKey
- DHOJADPDZGNOBH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c3ccc(CN2C=CC=CC2(=O))o3)N(C)C
- Standard InChI
- InChI=1S/C23H28N4O5S/c1-5-27(6-2)33(30,31)18-11-12-20(25(3)4)19(15-18)24-23(29)21-13-10-17(32-21)16-26-14-8-7-9-22(26)28/h7-15H,5-6,16H2,1-4H3,(H,24,29)
- Stored Murcko scaffold
- o1c(ccc1CN2C=CC=C[CH]2)[CH]Nc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.563
- 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 · ZINC23750898