Molecule card · MolClass #23564
ZINC19802501
ZINC19802501: 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
- ZINC19802501Metabolite Likeness · compound_name
- MolClass ID
- 23564
- InChIKey
- FYIRJNNYCMVAJY-HXUWFJFHSA-N
- Canonical SMILES
- c1ccc(cc1)CCNC3Cc2cc(ccc2Sc4ccccc34)Cl
- Standard InChI
- InChI=1S/C22H20ClNS/c23-18-10-11-21-17(14-18)15-20(19-8-4-5-9-22(19)25-21)24-13-12-16-6-2-1-3-7-16/h1-11,14,20,24H,12-13,15H2/t20-/m1/s1
- Stored Murcko scaffold
- S1c2ccccc2CC(NCCc3ccccc3)c4ccccc14
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.921 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.168
- 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 · ZINC19802501