Molecule card · MolClass #14516

3573179

3573179: 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: 14516
InChIKey: COPCSBMOSBHCDP-XVNBXDOJSA-N
Canonical SMILES: COc3ccc2c(ccc(C=Cc1ccc(cc1)SC)[n+]2(CCN))c3
Standard InChI: InChI=1S/C21H23N2OS/c1-24-19-9-12-21-17(15-19)6-8-18(23(21)14-13-22)7-3-16-4-10-20(25-2)11-5-16/h3-12,15H,13-14,22H2,1-2H3/q+1/b7-3+
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
3573194#14518
3573202#14519
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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.778; 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 · 3573179