Molecule card · MolClass #15835
3029046
3029046: 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
- 15835
- InChIKey
- SICIENGCAUGEBZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C5CCC(=O)N5(Nc2nc1ccccc1c3nc(nn23)c4ccccc4)
- Standard InChI
- InChI=1S/C19H14N6O2/c26-15-10-11-16(27)24(15)23-19-20-14-9-5-4-8-13(14)18-21-17(22-25(18)19)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,23)
- Stored Murcko scaffold
- n1c(nn2c(nc3ccccc3c12)NN4[CH]CC[CH]4)-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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.903
- 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 · 3029046