Molecule card · MolClass #14519

3573202

3573202: 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: 14519
InChIKey: CIKDSUFJJHHLIM-FNORWQNLSA-N
Canonical SMILES: COc3ccc2c(ccc(C=Cc1cccc(C#N)c1)[n+]2(CCN))c3
Standard InChI: InChI=1S/C21H20N3O/c1-25-20-9-10-21-18(14-20)6-8-19(24(21)12-11-22)7-5-16-3-2-4-17(13-16)15-23/h2-10,13-14H,11-12,22H2,1H3/q+1/b7-5+
Stored Murcko scaffold: c1ccc(cc1)C=Cc2ccc3ccccc3[nH+]2

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.

3572932#14494
3572947#14496
3573048#14506
3573056#14507
3573064#14508
3573068#14509
3573156#14515
3573179#14516
3573194#14518
3573312#14524
3573589#14532
49670187#34369
49670732#34370
49642246#34425
22407047#34881
22406994#34882
BTB 10323#60786
S 08178#81256
CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.[IH-]#150771
C[n+]1c(C=Cc2ccc(Cl)c(Cl)c2)ccc2ccccc21.[IH-]#151860

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.759; 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 · 3573202