Molecule card · MolClass #24875
K844-0700
K844-0700: 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
- K844-0700Compound aggregation · compound_name
- MolClass ID
- 24875
- InChIKey
- IBUGSGHGDMYCJY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)C2=C(O)c4cccc3CCCN(C2(=O))c34
- Standard InChI
- InChI=1S/C20H18N2O3/c1-12-7-9-14(10-8-12)21-19(24)16-18(23)15-6-2-4-13-5-3-11-22(17(13)15)20(16)25/h2,4,6-10,23H,3,5,11H2,1H3,(H,21,24)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2=Cc3cccc4c3N([CH]2)CCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.263
- 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 · K844-0700