Molecule card · MolClass #16078
2061271
2061271: 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
- 16078
- InChIKey
- XLGFNGMPXRMQPB-UNOMPAQXSA-N
- Canonical SMILES
- CCc1ccc(cc1)c2nn(cc2(C=NO))c3ccccc3
- Standard InChI
- InChI=1S/C18H17N3O/c1-2-14-8-10-15(11-9-14)18-16(12-19-22)13-21(20-18)17-6-4-3-5-7-17/h3-13,22H,2H2,1H3/b19-12-
- Stored Murcko scaffold
- n1c(ccn1-c2ccccc2)-c3ccccc3
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.
- 1913594#12469
- 2061317#17059
- 1186021#17995
- 4264043#30008
- 17505331#35097
- 24831907#45588
- 24826682#47564
- 24831131#47975
- 24828629#48991
- 22403296#50218
- 17415897#50863
- KM 04991#80518
- SP 01076#81366
- CC(C)c1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#152653
- COc1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#153225
- CCc1ccc(cc1)c1nn(cc1C=NO)c1ccccc1#153333
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.059
- 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 · 2061271