Molecule card · MolClass #17857
1984205
1984205: 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
- 17857
- InChIKey
- MYJDDEWXFJRWBN-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCC(C1)N2CCC(CC2)N3CCN(CCO)CC3
- Standard InChI
- InChI=1S/C18H35N3O/c1-16-3-2-4-18(15-16)20-7-5-17(6-8-20)21-11-9-19(10-12-21)13-14-22/h16-18,22H,2-15H2,1H3
- Stored Murcko scaffold
- N1CCN(CC1)C2CCN(CC2)C3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.729
- 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 · 1984205