Molecule card · MolClass #23473
ZINC12441233
ZINC12441233: 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
- ZINC12441233Metabolite Likeness · compound_name
- MolClass ID
- 23473
- InChIKey
- RPLWIBHDMPLLFI-KRWDZBQOSA-P
- Canonical SMILES
- CC(C)(CO)C[N+]C1CCC[N+](C1)C2Cc3ccccc3(C2)
- Standard InChI
- InChI=1S/C19H30N2O/c1-19(2,14-22)13-20-17-8-5-9-21(12-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,17-18,20,22H,5,8-14H2,1-2H3/p+2/t17-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CC(C2)[NH+]3CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.265
- 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 · ZINC12441233