Molecule card · MolClass #17721
3119119
3119119: 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
- 17721
- InChIKey
- PUFPBOBOSCOBPR-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(c1ccccc1)n3nc(nc3(N2))N4C(=O)CCC4(=O)
- Standard InChI
- InChI=1S/C15H13N5O3/c21-11-8-10(9-4-2-1-3-5-9)20-14(16-11)17-15(18-20)19-12(22)6-7-13(19)23/h1-5,10H,6-8H2,(H,16,17,18,21)
- Stored Murcko scaffold
- n1c(nn2c1N[CH]CC2c3ccccc3)N4[CH]CC[CH]4
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.
- 862875#29223
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.509
- 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 · 3119119