Molecule card · MolClass #23858
ZINC24657764
ZINC24657764: 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
- ZINC24657764Metabolite Likeness · compound_name
- MolClass ID
- 23858
- InChIKey
- KDBYHMILDIJCHZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cn3nc(C)c2cc(C(=O)NCCN(C)c1ccccc1)sc23
- Standard InChI
- InChI=1S/C20H26N4OS/c1-14(2)13-24-20-17(15(3)22-24)12-18(26-20)19(25)21-10-11-23(4)16-8-6-5-7-9-16/h5-9,12,14H,10-11,13H2,1-4H3,(H,21,25)
- Stored Murcko scaffold
- n1cc2cc(sc2[nH]1)[CH]NCCNc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.61
- 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 · ZINC24657764