Molecule card · MolClass #17885

1951322

1951322: 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: 17885
InChIKey: JNZBKNCFTFRSOM-LYBHJNIJSA-N
Canonical SMILES: COc1ccc(cc1)c2csc(n2)N4N=C(C)C(=NNc3c(C)cccc3[N+](=O)[O-])C4(=O)
Standard InChI: InChI=1S/C21H18N6O4S/c1-12-5-4-6-17(27(29)30)18(12)23-24-19-13(2)25-26(20(19)28)21-22-16(11-32-21)14-7-9-15(31-3)10-8-14/h4-11,23H,1-3H3/b24-19+
Stored Murcko scaffold: N1=CC(=NNc2ccccc2)[CH]N1c3nc(cs3)-c4ccccc4

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.

1922940#13683
1922941#13684
1652-1211#24339
1951-2583#24360
1951-2578#24381

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.03; 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 · 1951322