Molecule card · MolClass #24836
C448-1035
C448-1035: 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
- C448-1035Compound aggregation · compound_name
- MolClass ID
- 24836
- InChIKey
- UCHYCRUORQPQKT-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)C4=NN(c1ccc(cc1)OC)C(=O)c3c4(c2ccccc2n3(C))
- Standard InChI
- InChI=1S/C23H24N4O3/c1-5-26(6-2)22(28)20-19-17-9-7-8-10-18(17)25(3)21(19)23(29)27(24-20)15-11-13-16(30-4)14-12-15/h7-14H,5-6H2,1-4H3
- Stored Murcko scaffold
- N1=Cc2c([CH]N1c3ccccc3)[nH]c4ccccc42
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.356
- 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 · C448-1035