Molecule card · MolClass #16092
1989204
1989204: 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
- 16092
- InChIKey
- FJVQHEARLFVLEY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCNC(=O)c1ccc3c(c1)ncn3(C2CCCC2)
- Standard InChI
- InChI=1S/C18H25N3O/c1-13(2)9-10-19-18(22)14-7-8-17-16(11-14)20-12-21(17)15-5-3-4-6-15/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1cn(c2ccccc12)C3CCCC3
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.
- 24812788#42154
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.913
- 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 · 1989204