Molecule card · MolClass #18260

1923679

1923679: 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: 18260
InChIKey: INOGZLLCAAGPMX-YBEGLDIGSA-N
Canonical SMILES: C=CCN3C(=O)C(=Cc1ccc(o1)c2ccc(cc2(C))[N+](=O)[O-])SC3=S
Standard InChI: InChI=1S/C18H14N2O4S2/c1-3-8-19-17(21)16(26-18(19)25)10-13-5-7-15(24-13)14-6-4-12(20(22)23)9-11(14)2/h3-7,9-10H,1,8H2,2H3/b16-10-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=Cc2oc(cc2)-c3ccccc3

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.

1918914#13267

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.786; 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 · 1923679