Molecule card · MolClass #24954
C066-1030
C066-1030: 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
- C066-1030Compound aggregation · compound_name
- MolClass ID
- 24954
- InChIKey
- XUAGYUHYNWNVLD-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCCNC(=O)C3CCC(=O)N(c1ccc(cc1)OC)C3(c2ccc(cc2)OC)
- Standard InChI
- InChI=1S/C27H37N3O4/c1-5-29(6-2)19-7-18-28-27(32)24-16-17-25(31)30(21-10-14-23(34-4)15-11-21)26(24)20-8-12-22(33-3)13-9-20/h8-15,24,26H,5-7,16-19H2,1-4H3,(H,28,32)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CCCC2c3ccccc3
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.601 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.296
- 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 · C066-1030