Molecule card · MolClass #16902

1928899

1928899: 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: 16902
InChIKey: SXQCYXYJEHRJRB-STVBAYNWSA-N
Canonical SMILES: CCC4=NN3C(=N)C(=Cc1ccc(o1)c2ccc(F)c(c2)Cl)C(=O)N=C3S4
Standard InChI: InChI=1S/C18H12ClFN4O2S/c1-2-15-23-24-16(21)11(17(25)22-18(24)27-15)8-10-4-6-14(26-10)9-3-5-13(20)12(19)7-9/h3-8,21H,2H2,1H3/b11-8-,21-16?
Stored Murcko scaffold: N=1[CH]C(=Cc2oc(cc2)-c3ccccc3)[CH]N4N=CSC14

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.832 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.739; 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 · 1928899