Molecule card · MolClass #24529
4111-0016
4111-0016: 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
- 4111-0016Compound aggregation · compound_name
- MolClass ID
- 24529
- InChIKey
- RAKZIIFUUFXYFT-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)C4Oc2ccccc2C3CC(=NN34)c5ccccc5
- Standard InChI
- InChI=1S/C23H17N3O/c24-15-16-10-12-18(13-11-16)23-26-21(19-8-4-5-9-22(19)27-23)14-20(25-26)17-6-2-1-3-7-17/h1-13,21,23H,14H2
- Stored Murcko scaffold
- N1=C(c2ccccc2)CC3c4ccccc4OC(c5ccccc5)N13
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.
- 4053-0173#24697
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.401
- 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 · 4111-0016