Molecule card · MolClass #16582

1976114

1976114: 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: 16582
InChIKey: WWWSDKKMGZAMFR-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(ccc4(NC(=O)CCCNC(=O)CN1CNc3c(C1(=O))c2CCCCc2s3))Br
Standard InChI: InChI=1S/C23H25BrN4O3S/c1-14-11-15(24)8-9-17(14)27-19(29)7-4-10-25-20(30)12-28-13-26-22-21(23(28)31)16-5-2-3-6-18(16)32-22/h8-9,11,13H,2-7,10,12H2,1H3,(H,25,30)(H,27,29)
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCCC3)C[CH]NCCC[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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.671; 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 · 1976114