Molecule card · MolClass #17460
1392617
1392617: 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
- MolClass ID
- 17460
- InChIKey
- OBYLLTXHELKEIN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1Cl)C(=O)Nc2cccc(c2(C))c3nc4ncccc4(o3)
- Standard InChI
- InChI=1S/C22H18ClN3O3/c1-3-28-18-10-9-14(12-16(18)23)21(27)25-17-7-4-6-15(13(17)2)22-26-20-19(29-22)8-5-11-24-20/h4-12H,3H2,1-2H3,(H,25,27)
- Stored Murcko scaffold
- n1cccc2oc(nc12)-c3cccc(c3)N[CH]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.
- 1779806#17494
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 407.85 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.513
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1392617