Molecule card · MolClass #16964

1706330

1706330: 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: 16964
InChIKey: BIMDMCJUWJXNSQ-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCN2C(CSC2(=Nc1ccccc1))c3ccc(cc3)Br
Standard InChI: InChI=1S/C20H22BrN3S/c1-23(2)13-6-14-24-19(16-9-11-17(21)12-10-16)15-25-20(24)22-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14H2,1-2H3
Stored Murcko scaffold: N(c1ccccc1)=C2SC=C(N2)c3ccccc3

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.

1873872#12552
3020471#18364

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.193; 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 · 1706330