Molecule card · MolClass #14492

3572879

3572879: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14492
InChIKey: CPWQYHKTBQXUCC-BQYQJAHWSA-N
Canonical SMILES: COc2ccc(C=Cc1cc[n+](CCCCCCN)cc1)cc2(OC)
Standard InChI: InChI=1S/C21H29N2O2/c1-24-20-10-9-19(17-21(20)25-2)8-7-18-11-15-23(16-12-18)14-6-4-3-5-13-22/h7-12,15-17H,3-6,13-14,22H2,1-2H3/q+1/b8-7+
Stored Murcko scaffold: c1ccc(cc1)C=Cc2cc[nH+]cc2

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.

3572833#14489
3572849#14490
3572985#14499
3573000#14501
3573007#14502
3573020#14505
3573084#14511
3573099#14512
3573106#14513
3573244#14521
3573265#14523
3573384#14527
3573399#14529
3573631#14535
14735741#35276

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.093; 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 · 3572879