Molecule card · MolClass #24750
6049-2458
6049-2458: 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
- 6049-2458Compound aggregation · compound_name
- MolClass ID
- 24750
- InChIKey
- WBZRHYRXZZAKOM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Oc1ccc(cc1)c3cc(C(=O)Nc2cc(C)on2)c4ccccc4(n3)
- Standard InChI
- InChI=1S/C23H21N3O3/c1-14(2)28-17-10-8-16(9-11-17)21-13-19(18-6-4-5-7-20(18)24-21)23(27)25-22-12-15(3)29-26-22/h4-14H,1-3H3,(H,25,26,27)
- Stored Murcko scaffold
- n1occc1N[CH]c2cc(nc3ccccc32)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.206
- 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 · 6049-2458