Molecule card · MolClass #15884
3037816
3037816: 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
- 15884
- InChIKey
- WDTDXQLWHKYNCP-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)c2cnn3c(C)c(Cc1c(C)cc(C)cc1(C))c(C)nc23)OC
- Standard InChI
- InChI=1S/C23H30N4O3/c1-13-8-14(2)18(15(3)9-13)10-19-16(4)26-22-20(11-25-27(22)17(19)5)23(28)24-12-21(29-6)30-7/h8-9,11,21H,10,12H2,1-7H3,(H,24,28)
- Stored Murcko scaffold
- n1cc(cn2nccc12)Cc3ccccc3
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.
- 7972691#42373
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.059
- 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 · 3037816