Molecule card · MolClass #16237

3035338

3035338: 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: 16237
InChIKey: ZBFFXNHUSIPQAH-UHFFFAOYSA-N
Canonical SMILES: O=C(CSCc2cnn(c1ccccc1)c2n3cccc3)Nc4ccccc4Br
Standard InChI: InChI=1S/C22H19BrN4OS/c23-19-10-4-5-11-20(19)25-21(28)16-29-15-17-14-24-27(18-8-2-1-3-9-18)22(17)26-12-6-7-13-26/h1-14H,15-16H2,(H,25,28)
Stored Murcko scaffold: n1cc(c(-n2cccc2)n1-c3ccccc3)CSC[CH]Nc4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.133; 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 · 3035338