Molecule card · MolClass #17313
1208998
1208998: 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
- 17313
- InChIKey
- AVQDCQVAUHGUCI-UHFFFAOYSA-N
- Canonical SMILES
- CC=2CC(C)C(C[N+]1(C)(CCCCC1))C(C)C=2
- Standard InChI
- InChI=1S/C16H30N/c1-13-10-14(2)16(15(3)11-13)12-17(4)8-6-5-7-9-17/h10,14-16H,5-9,11-12H2,1-4H3/q+1
- Stored Murcko scaffold
- C1=CCC(CC1)C[NH+]2CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.739
- 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 · 1208998