Molecule card · MolClass #16602
1642975
1642975: 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
- 16602
- InChIKey
- SOJGVZBBNNGDOX-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)c1c(nc(n1(C))Sc4nc2ccccc2n4(CC(=O)N3CCOCC3))N(C)C5(=O)
- Standard InChI
- InChI=1S/C21H23N7O4S/c1-24-16-17(25(2)21(31)26(3)18(16)30)23-19(24)33-20-22-13-6-4-5-7-14(13)28(20)12-15(29)27-8-10-32-11-9-27/h4-7H,8-12H2,1-3H3
- Stored Murcko scaffold
- n1c(Sc2nc3ccccc3n2C[CH]N4CCOCC4)[nH]c5[CH]N[CH]Nc15
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.538
- 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 · 1642975