Molecule card · MolClass #15866
1983862
1983862: 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
- 15866
- InChIKey
- PVRVHWLEIQVCSY-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN1CC2CC=C(CC2(C1))Cl
- Standard InChI
- InChI=1S/C12H20ClN/c1-2-3-6-14-8-10-4-5-12(13)7-11(10)9-14/h5,10-11H,2-4,6-9H2,1H3
- Stored Murcko scaffold
- C1=CCC2CNCC2C1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.747 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.62
- 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 · 1983862