Molecule card · MolClass #16694

1968075

1968075: 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: 16694
InChIKey: IRIBATOVNSMRHK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1csc2C(CC(Nc12)N3CCN(CC3)S(=O)(=O)c4cc(c(Cl)s4)Br)C(F)(F)F
Standard InChI: InChI=1S/C18H14BrClF3N3O4S3/c1-30-17(27)9-8-31-15-10(18(21,22)23)6-12(24-14(9)15)25-2-4-26(5-3-25)33(28,29)13-7-11(19)16(20)32-13/h6-8H,2-5H2,1H3
Stored Murcko scaffold: n1c2ccsc2ccc1N3CCN(Sc4sccc4)CC3

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: 6; 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: 144.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.872 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 · 1968075