Molecule card · MolClass #24853
K284-3027
K284-3027: 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
- K284-3027Compound aggregation · compound_name
- MolClass ID
- 24853
- InChIKey
- RTWWTUVZNXVKTM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1C(=O)c3ccccc3(N=C1SCC(=O)NCc2ccccc2))NC4CCCCC4
- Standard InChI
- InChI=1S/C26H30N4O3S/c31-23(28-20-11-5-2-6-12-20)15-16-30-25(33)21-13-7-8-14-22(21)29-26(30)34-18-24(32)27-17-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2,(H,27,32)(H,28,31)
- Stored Murcko scaffold
- N1=C(SC[CH]NCc2ccccc2)N([CH]c3ccccc13)CC[CH]NC4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.608 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.366
- 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 · K284-3027