Molecule card · MolClass #15087
1943627
1943627: 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
- 15087
- InChIKey
- KNTCQDMJAZHEEF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1ccc(cn1c2C(=O)NN=C3CCCCCC3)Br
- Standard InChI
- InChI=1S/C16H19BrN4O/c1-11-15(21-10-12(17)8-9-14(21)18-11)16(22)20-19-13-6-4-2-3-5-7-13/h8-10H,2-7H2,1H3,(H,20,22)
- Stored Murcko scaffold
- n1cc([CH]NN=C2CCCCCC2)n3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.113
- 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 · 1943627