Molecule card · MolClass #17548
3120605
3120605: 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
- 17548
- InChIKey
- DUBGHWSWSGLZCF-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C3C1CC2CC(C1)CC3(C2)N4NCC(C(C4(=O))Cl)N5CCOCC5
- Standard InChI
- InChI=1S/C19H24ClN3O4/c20-16-14(22-1-3-27-4-2-22)10-21-23(17(16)24)19-8-11-5-12(9-19)7-13(6-11)15(19)18(25)26/h10-13,15H,1-9H2,(H,25,26)
- Stored Murcko scaffold
- N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)N5CCOCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.013
- 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 · 3120605