Molecule card · MolClass #16665

1926985

1926985: 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: 16665
InChIKey: VRVKQPDSIQVCEY-MFAHRBHOSA-N
Canonical SMILES: C=CCN2C(=O)CSC2(=NN=Cc1cccc(c1)[N+](=O)[O-])
Standard InChI: InChI=1S/C13H12N4O3S/c1-2-6-16-12(18)9-21-13(16)15-14-8-10-4-3-5-11(7-10)17(19)20/h2-5,7-8H,1,6,9H2/b14-8+,15-13-
Stored Murcko scaffold: N(N=C1[N][CH]CS1)=Cc2ccccc2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.824; 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 · 1926985