Molecule card · MolClass #24989
K284-2728
K284-2728: 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
- K284-2728Compound aggregation · compound_name
- MolClass ID
- 24989
- InChIKey
- QXYTVMMLGCJGPS-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NCCN1C(=O)c3ccccc3(N=C1SCC(=O)Nc2ccc(C)cc2)
- Standard InChI
- InChI=1S/C21H22N4O3S/c1-14-7-9-16(10-8-14)23-19(27)13-29-21-24-18-6-4-3-5-17(18)20(28)25(21)12-11-22-15(2)26/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
- Stored Murcko scaffold
- n1cc2ccccc2nc1SC[CH]Nc3ccccc3
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.
- 26724781#34522
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.001
- 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 · K284-2728