Molecule card · MolClass #24584
K786-0970
K786-0970: 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
- K786-0970Compound aggregation · compound_name
- MolClass ID
- 24584
- InChIKey
- CRAXHQUJOSSMGS-SZXQPVLSSA-N
- Canonical SMILES
- Cc4cc(C)c(NC(NN=C2CC1(CCN(CC1)C(C)=O)Oc3ccc(O)cc23)=S)c(C)c4
- Standard InChI
- InChI=1S/C25H30N4O3S/c1-15-11-16(2)23(17(3)12-15)26-24(33)28-27-21-14-25(7-9-29(10-8-25)18(4)30)32-22-6-5-19(31)13-20(21)22/h5-6,11-13,31H,7-10,14H2,1-4H3,(H2,26,28,33)/b27-21+
- Stored Murcko scaffold
- N(N[CH]Nc1ccccc1)=C2c3ccccc3OC4(C2)CC[N]CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.742
- 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 · K786-0970