Molecule card · MolClass #16879
3122807
3122807: 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
- 16879
- InChIKey
- AXLKDSAZRHHSNN-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)c2ccc4c(c2)NC3CCCCC3C4SCC(=O)O
- Standard InChI
- InChI=1S/C22H26N2O3S/c1-14-8-10-24(11-9-14)22(27)15-6-7-17-19(12-15)23-18-5-3-2-4-16(18)21(17)28-13-20(25)26/h6-7,12,14H,2-5,8-11,13H2,1H3,(H,25,26)
- Stored Murcko scaffold
- n1c2cc(ccc2cc3c1CCCC3)[CH]N4CCCCC4
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
- 4
- 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
- 95.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.467
- 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 · 3122807