Molecule card · MolClass #18047

3119762

3119762: 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: 18047
InChIKey: OREZDCBPAATILW-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C5C2OC(=O)c1ccc(cc1C2C4C(N(c3ccccc3)C(=O)S4)S5)Br
Standard InChI: InChI=1S/C20H12BrNO5S2/c21-9-6-7-11-12(8-9)13-14(27-19(11)25)16(18(23)24)28-17-15(13)29-20(26)22(17)10-4-2-1-3-5-10/h1-8,13-14,16H,(H,23,24)
Stored Murcko scaffold: O1[CH]c2ccccc2C3C=4S[CH]N(c5ccccc5)C4SCC13

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.333; 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 · 3119762