Molecule card · MolClass #25011
K788-5171
K788-5171: 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
- K788-5171Compound aggregation · compound_name
- MolClass ID
- 25011
- InChIKey
- YARXSBVTGRRCLP-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2CCCc1cc(ccc12)CN(CCCN3CCOCC3)C(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C27H38N4O2/c1-2-13-30-15-6-8-24-21-23(11-12-26(24)30)22-31(16-7-14-29-17-19-33-20-18-29)27(32)28-25-9-4-3-5-10-25/h3-5,9-12,21H,2,6-8,13-20,22H2,1H3,(H,28,32)
- Stored Murcko scaffold
- O1CCN(CC1)CCCN([CH]Nc2ccccc2)Cc3ccc4NCCCc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.617 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.893
- 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 · K788-5171