Molecule card · MolClass #24790
C098-0150
C098-0150: 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
- C098-0150Compound aggregation · compound_name
- MolClass ID
- 24790
- InChIKey
- HHIZQAUXJPMZKN-QLYXXIJNSA-N
- Canonical SMILES
- CCOC(=O)C3=CC=1C(=O)N4C=CC=CC4(=NC=1N(C(C)C)C3(=NC(=O)c2ccccc2))
- Standard InChI
- InChI=1S/C24H22N4O4/c1-4-32-24(31)18-14-17-20(25-19-12-8-9-13-27(19)23(17)30)28(15(2)3)21(18)26-22(29)16-10-6-5-7-11-16/h5-15H,4H2,1-3H3/b26-21-
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2C=CC=3[CH]N4C=CC=CC4=NC3N2
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
- 8
- 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
- 91.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.344
- 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 · C098-0150