Molecule card · MolClass #24985
C547-0563
C547-0563: 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
- C547-0563Compound aggregation · compound_name
- MolClass ID
- 24985
- InChIKey
- SFMVUTMQKDCIQL-UHFFFAOYSA-N
- Canonical SMILES
- CCN4C(=O)C=C(OCC(=O)N1CCN(C(C)C1)c2ccc(C)cc2)c3ccccc34
- Standard InChI
- InChI=1S/C25H29N3O3/c1-4-27-22-8-6-5-7-21(22)23(15-24(27)29)31-17-25(30)26-13-14-28(19(3)16-26)20-11-9-18(2)10-12-20/h5-12,15,19H,4,13-14,16-17H2,1-3H3
- Stored Murcko scaffold
- n1ccc(OC[CH]N2CCN(c3ccccc3)CC2)c4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.19
- 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 · C547-0563