Molecule card · MolClass #14328

3187220

3187220: 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: 14328
InChIKey: NLLBZTWSKDXWEE-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C4=CC(=CC(C1CC1)N(Cc2cc3OCOc3(cc2Br))C=C4(C(=O)OC))c5ccc(CO)cc5
Standard InChI: InChI=1S/C29H28BrNO7/c1-35-28(33)22-9-20(18-5-3-17(15-32)4-6-18)10-25(19-7-8-19)31(14-23(22)29(34)36-2)13-21-11-26-27(12-24(21)30)38-16-37-26/h3-6,9-12,14,19,25,32H,7-8,13,15-16H2,1-2H3
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.

3188250#14446

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.15; 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 · 3187220