Molecule card · MolClass #24988
K284-0591
K284-0591: 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
- K284-0591Compound aggregation · compound_name
- MolClass ID
- 24988
- InChIKey
- SEIXYXRCWZOEGR-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CN1C(=O)c2ccccc2(N=C1SCC#N))
- Standard InChI
- InChI=1S/C18H15N3O2S/c1-23-16-9-5-2-6-13(16)12-21-17(22)14-7-3-4-8-15(14)20-18(21)24-11-10-19/h2-9H,11-12H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)Cc3ccccc3
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.
- 1623219#17538
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.444
- 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.
Compound aggregation
Dataset #16 · K284-0591