Molecule card · MolClass #24696
4033-0024
4033-0024: 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
- 4033-0024Compound aggregation · compound_name
- MolClass ID
- 24696
- InChIKey
- INFYAOPXWAMCGM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C6Oc2ccccc2C=5Nc3ncnn3C(c4ccc(cc4)Cl)C=56
- Standard InChI
- InChI=1S/C24H17ClN4O/c25-17-12-10-15(11-13-17)22-20-21(28-24-26-14-27-29(22)24)18-8-4-5-9-19(18)30-23(20)16-6-2-1-3-7-16/h1-14,22-23H,(H,26,27,28)
- Stored Murcko scaffold
- n1cnn2c1NC=3c4ccccc4OC(c5ccccc5)C3C2c6ccccc6
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.
- 1977631#16268
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.872 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.65
- 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 · 4033-0024