Molecule card · MolClass #23756
ZINC23087362
ZINC23087362: 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
- ZINC23087362Metabolite Likeness · compound_name
- MolClass ID
- 23756
- InChIKey
- TVYKZMOIZOWKDR-GNFOSXPUSA-O
- Canonical SMILES
- C[N+]3CCN(CCCN=CC(C#N)c1nc(cs1)c2ccccc2)CC3
- Standard InChI
- InChI=1S/C20H25N5S/c1-24-10-12-25(13-11-24)9-5-8-22-15-18(14-21)20-23-19(16-26-20)17-6-3-2-4-7-17/h2-4,6-7,15-16,18H,5,8-13H2,1H3/p+1/b22-15+/t18-/m1/s1
- Stored Murcko scaffold
- N(=CCc1nc(cs1)-c2ccccc2)CCCN3CC[NH2+]CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.685
- 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 · ZINC23087362