Molecule card · MolClass #14490

3572849

3572849: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14490
InChIKey: MZYUUPVEFDQBKR-CMDGGOBGSA-N
Canonical SMILES: COc2cc(C=Cc1cc[n+](CCCCCCN)cc1)cc(OC)c2(OC)
Standard InChI: InChI=1S/C22H31N2O3/c1-25-20-16-19(17-21(26-2)22(20)27-3)9-8-18-10-14-24(15-11-18)13-7-5-4-6-12-23/h8-11,14-17H,4-7,12-13,23H2,1-3H3/q+1/b9-8+
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
3572879#14492
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.008; 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 · 3572849