Molecule card · MolClass #17995
1186021
1186021: 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
- 17995
- InChIKey
- MFTHPFSYPRDVIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n2nc(cc2(N))c3ccc(N)cc3
- Standard InChI
- InChI=1S/C16H16N4/c1-11-2-8-14(9-3-11)20-16(18)10-15(19-20)12-4-6-13(17)7-5-12/h2-10H,17-18H2,1H3
- 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
- 2061271#16078
- 2061317#17059
- 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.845
- 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 · 1186021