Molecule card · MolClass #15587

1974111

1974111: 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: 15587
InChIKey: YWKKEWVCOPTQFP-UHFFFAOYSA-N
Canonical SMILES: Cc2cc1nnc(n1c3ccccc23)SCC(=O)Nc4cc(ccc4Cl)Cl
Standard InChI: InChI=1S/C19H14Cl2N4OS/c1-11-8-17-23-24-19(25(17)16-5-3-2-4-13(11)16)27-10-18(26)22-15-9-12(20)6-7-14(15)21/h2-9H,10H2,1H3,(H,22,26)
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[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.

24804038#42121
24817385#46270

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.382; 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 · 1974111