Molecule card · MolClass #17733

1932335

1932335: 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: 17733
InChIKey: GUIMFLJOFXLEBK-XQRVVYSFSA-N
Canonical SMILES: O=C(C=Cc1cccs1)NC(Nc2ccc(cc2(O))[N+](=O)[O-])=S
Standard InChI: InChI=1S/C14H11N3O4S2/c18-12-8-9(17(20)21)3-5-11(12)15-14(22)16-13(19)6-4-10-2-1-7-23-10/h1-8,18H,(H2,15,16,19,22)/b6-4-
Stored Murcko scaffold: s1cccc1C=C[CH]N[CH]Nc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.408; 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 · 1932335