Molecule card · MolClass #16152

1915725

1915725: 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: 16152
InChIKey: ISSFBXBDFQUSLD-UHFFFAOYSA-N
Canonical SMILES: CN(C1CCS(=O)(=O)C1)C(=S)SNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C12H14N4O6S3/c1-14(9-4-5-25(21,22)7-9)12(23)24-13-10-3-2-8(15(17)18)6-11(10)16(19)20/h2-3,6,9,13H,4-5,7H2,1H3
Stored Murcko scaffold: [N]([CH]SNc1ccccc1)C2CSCC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 201.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.051; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1915725