Molecule card · MolClass #24816
C229-0148
C229-0148: 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
- C229-0148Compound aggregation · compound_name
- MolClass ID
- 24816
- InChIKey
- HNQFMUYMTMIGOE-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C4(Cc1ccccc1)(NC(c2ccc(cc2)Cl)C3C(=O)N(C(=O)C34)c5ccc(F)cc5)
- Standard InChI
- InChI=1S/C26H20ClFN2O4/c27-17-8-6-16(7-9-17)22-20-21(24(32)30(23(20)31)19-12-10-18(28)11-13-19)26(29-22,25(33)34)14-15-4-2-1-3-5-15/h1-13,20-22,29H,14H2,(H,33,34)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3C([CH]2)C(NC3c4ccccc4)Cc5ccccc5
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.
- 24823443#47003
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.9 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.518
- 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 · C229-0148