Molecule card · MolClass #16984
1395295
1395295: 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
- 16984
- InChIKey
- GOCKUPKIXHXVBN-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)CC(C)N1c2ccc4c(c2)nc(C)n4(c3ccccc3)
- Standard InChI
- InChI=1S/C21H19N3O/c1-14-11-19(25)12-15(2)23(14)18-9-10-21-20(13-18)22-16(3)24(21)17-7-5-4-6-8-17/h4-13H,1-3H3
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c3ccc(cc13)N4C=C[CH]C=C4
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.
- 3714915#28391
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.099
- 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 · 1395295