Molecule card · MolClass #16847
1598232
1598232: 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
- 16847
- InChIKey
- YFYLSIWJEUCFCV-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC3NC4c5ccccc5(CC1(CCCC1)C4(C(=O)N3(c2ccccc2)))
- Standard InChI
- InChI=1S/C24H25N3O2/c28-15-14-25-23-26-21-19-11-5-4-8-17(19)16-24(12-6-7-13-24)20(21)22(29)27(23)18-9-2-1-3-10-18/h1-5,8-11,28H,6-7,12-16H2,(H,25,26)
- Stored Murcko scaffold
- N1=CN([CH]C2=C1c3ccccc3CC24CCCC4)c5ccccc5
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.
- 1714667#17865
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.522
- 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 · 1598232