Molecule card · MolClass #17904
2060689
2060689: 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
- 17904
- InChIKey
- KXKLBZGYICPVOB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC13(CC2CC(C1)CC(C2)(C3)Br))NCC4CCCO4
- Standard InChI
- InChI=1S/C17H26BrNO2/c18-17-7-12-4-13(8-17)6-16(5-12,11-17)9-15(20)19-10-14-2-1-3-21-14/h12-14H,1-11H2,(H,19,20)
- Stored Murcko scaffold
- O1CCCC1CN[CH]CC23CC4CC(CC(C4)C2)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.661
- 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 · 2060689