Molecule card · MolClass #23507
ZINC21787161
ZINC21787161: 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
- ZINC21787161Metabolite Likeness · compound_name
- MolClass ID
- 23507
- InChIKey
- WVTAJYGXZXOOHO-DAYGRLMNSA-O
- Canonical SMILES
- CCCOc1ccc(cc1)C(N)C[N+]2CC(C)CC(C)C2
- Standard InChI
- InChI=1S/C18H30N2O/c1-4-9-21-17-7-5-16(6-8-17)18(19)13-20-11-14(2)10-15(3)12-20/h5-8,14-15,18H,4,9-13,19H2,1-3H3/p+1/t14-,15+,18-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC[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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.095
- 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 · ZINC21787161