Molecule card · MolClass #15409

1978408

1978408: 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: 15409
InChIKey: WXUOWCQOZUBJRJ-KWCXCCSBSA-N
Canonical SMILES: Nc1nonc1N4C(=O)C(=Cc2ccc(o2)c3ccccc3[N+](=O)[O-])SC4(=N)
Standard InChI: InChI=1S/C16H10N6O5S/c17-13-14(20-27-19-13)21-15(23)12(28-16(21)18)7-8-5-6-11(26-8)9-3-1-2-4-10(9)22(24)25/h1-7,18H,(H2,17,19)/b12-7+,18-16?
Stored Murcko scaffold: n1onc(c1)N2[CH]SC(=Cc3oc(cc3)-c4ccccc4)[CH]2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.558; 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 · 1978408