Molecule card · MolClass #12754

1915461

1915461: 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: 12754
InChIKey: QTAULQVSYKCSRN-UHFFFAOYSA-N
Canonical SMILES: Nc2c1cc(cnc1sc2C(=O)Nc3ccccc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H10N4O3S/c15-11-10-6-9(18(20)21)7-16-14(10)22-12(11)13(19)17-8-4-2-1-3-5-8/h1-7H,15H2,(H,17,19)
Stored Murcko scaffold: n1cccc2cc(sc12)[CH]Nc3ccccc3

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: 3; 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: 139.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.922; 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.

Xenopus Actin Polymerization
Dataset #12 · 1915461