Molecule card · MolClass #23490
ZINC20006878
ZINC20006878: 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
- ZINC20006878Metabolite Likeness · compound_name
- MolClass ID
- 23490
- InChIKey
- FQGNWBAOLOSPGB-LBPRGKRZSA-N
- Canonical SMILES
- c1ccc2CC(NCc2(c1))c3nc(no3)c4cccs4
- Standard InChI
- InChI=1S/C15H13N3OS/c1-2-5-11-9-16-12(8-10(11)4-1)15-17-14(18-19-15)13-6-3-7-20-13/h1-7,12,16H,8-9H2/t12-/m0/s1
- Stored Murcko scaffold
- n1oc(nc1-c2sccc2)C3NCc4ccccc4C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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 · ZINC20006878