Molecule card · MolClass #17402

1973506

1973506: 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: 17402
InChIKey: TYZDBNFWBFPYEJ-UHFFFAOYSA-N
Canonical SMILES: O=C(Oc3ccccc3(NC1=NS(=O)(=O)c2ccccc12))c4cccc(c4)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H13N3O6S/c24-20(13-6-5-7-14(12-13)23(25)26)29-17-10-3-2-9-16(17)21-19-15-8-1-4-11-18(15)30(27,28)22-19/h1-12H,(H,21,22)
Stored Murcko scaffold: n1sc2ccccc2c1Nc3ccccc3O[CH]c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.048; 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 · 1973506