Molecule card · MolClass #16831

1140892

1140892: 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: 16831
InChIKey: PRFXVSBOBVEKFW-UHFFFAOYSA-N
Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)Nc3c4CS(=O)(=O)Cc4(nn3(c2ccc(F)cc2))
Standard InChI: InChI=1S/C19H14Cl2FN3O4S/c20-11-1-6-17(15(21)7-11)29-8-18(26)23-19-14-9-30(27,28)10-16(14)24-25(19)13-4-2-12(22)3-5-13/h1-7H,8-10H2,(H,23,26)
Stored Murcko scaffold: n1c2c(c(N[CH]COc3ccccc3)n1-c4ccccc4)CSC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.203; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1140892