Molecule card · MolClass #14446

3188250

3188250: 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: 14446
InChIKey: JENJFHZZFYWCTR-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)CCOC(=O)C4=CC(=CC(C1CC1)N(Cc2cc3OCOc3(cc2Br))C=C4(C(=O)OCCS(C)(=O)=O))c5ccc(CO)cc5
Standard InChI: InChI=1S/C33H36BrNO11S2/c1-47(39,40)11-9-43-32(37)26-13-24(22-5-3-21(19-36)4-6-22)14-29(23-7-8-23)35(18-27(26)33(38)44-10-12-48(2,41)42)17-25-15-30-31(16-28(25)34)46-20-45-30/h3-6,13-16,18,23,29,36H,7-12,17,19-20H2,1-2H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3C=CC=CC(=CC3C4CC4)c5ccccc5

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.

3187220#14328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 766.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.78; 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 · 3188250