Molecule card · MolClass #24679
3536-0179
3536-0179: 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
- 3536-0179Compound aggregation · compound_name
- MolClass ID
- 24679
- InChIKey
- CHAKSZGALGQIOW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2CC(=O)C5=C(C2)Nc3ccccc3N(C(C)=O)C5(c4ccccc4)
- Standard InChI
- InChI=1S/C28H26N2O3/c1-18(31)30-25-11-7-6-10-23(25)29-24-16-21(19-12-14-22(33-2)15-13-19)17-26(32)27(24)28(30)20-8-4-3-5-9-20/h3-15,21,28-29H,16-17H2,1-2H3
- Stored Murcko scaffold
- [N]1c2ccccc2NC3=C([CH]CC(c4ccccc4)C3)C1c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.087
- 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 · 3536-0179