Molecule card · MolClass #16815
1979306
1979306: 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
- 16815
- InChIKey
- PPBLTPAPHBYWCT-AUEPDCJTSA-N
- Canonical SMILES
- Nc1nonc1n5nnc(C(=O)NN=Cc3c2ccccc2sc3Br)c5(c4ccccc4)
- Standard InChI
- InChI=1S/C20H13BrN8O2S/c21-17-13(12-8-4-5-9-14(12)32-17)10-23-25-20(30)15-16(11-6-2-1-3-7-11)29(28-24-15)19-18(22)26-31-27-19/h1-10H,(H2,22,26)(H,25,30)/b23-10+
- Stored Murcko scaffold
- n1nn(-c2nonc2)c(c1[CH]NN=Cc3csc4ccccc43)-c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.441
- 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 · 1979306