Molecule card · MolClass #23649
ZINC00346015
ZINC00346015: 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
- Imported compound names
- ZINC00346015Metabolite Likeness · compound_name
- MolClass ID
- 23649
- InChIKey
- QLOKZGCVMSPXQI-QWHCGFSZSA-P
- Canonical SMILES
- C1CC[N+](C1)CC[N+]2CC3CC=C(CC3(C2))Cl
- Standard InChI
- InChI=1S/C14H23ClN2/c15-14-4-3-12-10-17(11-13(12)9-14)8-7-16-5-1-2-6-16/h4,12-13H,1-3,5-11H2/p+2/t12-,13+/m0/s1
- Stored Murcko scaffold
- C1=CCC2C[NH+](CC[NH+]3CCCC3)CC2C1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.311
- 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.
Metabolite Likeness
Dataset #15 · ZINC00346015