Molecule card · MolClass #14532

3573589

3573589: 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: 14532
InChIKey: OIPYMAFSSXCOSW-UHFFFAOYSA-N
Canonical SMILES: COc3ccc2c(ccc(C=Cc1ccc(cc1)N(CCOC(C)=O)CCOC(C)=O)[n+]2(CCN))c3
Standard InChI: InChI=1S/C28H34N3O5/c1-21(32)35-18-16-30(17-19-36-22(2)33)25-8-4-23(5-9-25)6-10-26-11-7-24-20-27(34-3)12-13-28(24)31(26)15-14-29/h4-13,20H,14-19,29H2,1-3H3/q+1
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
3573202#14519
3573312#14524
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.307; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3573589