Molecule card · MolClass #23484
ZINC06424559
ZINC06424559: 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
- ZINC06424559Metabolite Likeness · compound_name
- MolClass ID
- 23484
- InChIKey
- LAEJBMPGRCSINE-HZPDHXFCSA-N
- Canonical SMILES
- CCC(NC(=O)N3C(=O)CC3(CSc1nc2ccccc2(o1)))c4ccccc4
- Standard InChI
- InChI=1S/C21H21N3O3S/c1-2-16(14-8-4-3-5-9-14)22-20(26)24-15(12-19(24)25)13-28-21-23-17-10-6-7-11-18(17)27-21/h3-11,15-16H,2,12-13H2,1H3,(H,22,26)/t15-,16-/m1/s1
- Stored Murcko scaffold
- n1c(oc2ccccc12)SCC3N([CH]NCc4ccccc4)[CH]C3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.726
- 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 · ZINC06424559