Molecule card · MolClass #16465

1138627

1138627: 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: 16465
InChIKey: MXLOXXCYFYZZDX-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc2OC(C(N)C(=O)c2(c1))c4cc(cc3COCOc34)Br
Standard InChI: InChI=1S/C19H16BrNO5/c1-2-24-12-3-4-15-13(7-12)17(22)16(21)19(26-15)14-6-11(20)5-10-8-23-9-25-18(10)14/h3-7H,2,8-9,21H2,1H3
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3cccc4c3OCOC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.238 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.804; 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 · 1138627