Molecule card · MolClass #16685

1921962

1921962: 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: 16685
InChIKey: SIUKOSVYIDIYBE-GFMRDNFCSA-N
Canonical SMILES: O=C3c1cccc2c(ccc(c12)C3=C6C(=O)c5ccc4ccccc4c5S6)Br
Standard InChI: InChI=1S/C24H11BrO2S/c25-18-11-10-15-19-14(18)6-3-7-16(19)21(26)20(15)24-22(27)17-9-8-12-4-1-2-5-13(12)23(17)28-24/h1-11H/b24-20-
Stored Murcko scaffold: S1C([CH]c2ccc3ccccc3c12)=C4[CH]c5cccc6cccc4c65

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.917; 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 · 1921962