Molecule card · MolClass #17970

1933013

1933013: 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: 17970
InChIKey: ZDUVTLVWULIOLG-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)NC=2CS(=O)(=O)CC=2[N+](=O)[O-]
Standard InChI: InChI=1S/C12H14N2O5S/c1-2-19-10-5-3-9(4-6-10)13-11-7-20(17,18)8-12(11)14(15)16/h3-6,13H,2,7-8H2,1H3
Stored Murcko scaffold: S1CC=C(Nc2ccccc2)C1

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.

14724253#44594
COC(=O)C1CSCC=1Nc1ccc(Cl)cc1#154578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.237; 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 · 1933013