Molecule card · MolClass #23816
ZINC21870998
ZINC21870998: 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
- ZINC21870998Metabolite Likeness · compound_name
- MolClass ID
- 23816
- InChIKey
- FFKUEVNIAFVPKN-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCCN2(CCCNS(=O)(=O)c1c(cc(cc1Cl)Br)Cl)
- Standard InChI
- InChI=1S/C13H15BrCl2N2O3S/c14-9-7-10(15)13(11(16)8-9)22(20,21)17-4-2-6-18-5-1-3-12(18)19/h7-8,17H,1-6H2
- Stored Murcko scaffold
- S(NCCCN1[CH]CCC1)c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.146 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.891
- 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 · ZINC21870998