Molecule card · MolClass #18428

1979357

1979357: 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: 18428
InChIKey: UNBMRSVOFCZMOX-KGENOOAVSA-N
Canonical SMILES: COc5ccc(C=C4C=C(c1ccccc1)N(c2ccc3NCCCc3(c2))C4(=O))cc5Br
Standard InChI: InChI=1S/C27H19BrN2O2/c1-32-26-12-9-18(15-23(26)28)14-21-17-25(19-6-3-2-4-7-19)30(27(21)31)22-10-11-24-20(16-22)8-5-13-29-24/h2-17H,1H3/b21-14+
Stored Murcko scaffold: n1cccc2cc(ccc12)N3[CH]C(=Cc4ccccc4)C=C3c5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.247; 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 · 1979357