Molecule card · MolClass #24999
K786-1357
K786-1357: 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
- K786-1357Compound aggregation · compound_name
- MolClass ID
- 24999
- InChIKey
- FVGJNHJULDYXNX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CN4C(=O)c2ccccc2C4(C(=O)NCCCN3C(C)CCCC3(C))
- Standard InChI
- InChI=1S/C27H35N3O2/c1-19-12-14-22(15-13-19)18-30-25(23-10-4-5-11-24(23)27(30)32)26(31)28-16-7-17-29-20(2)8-6-9-21(29)3/h4-5,10-15,20-21,25H,6-9,16-18H2,1-3H3,(H,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]c3ccccc3C2[CH]NCCCN4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.436
- 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 · K786-1357