Structure of molecule 16884

Molecule card · MolClass #16884

1774615

1774615: 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
16884
InChIKey
IAIWRZMSHTULIH-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc3c(c1)C4C(C(C)(C)N3(C(=O)c2cccc(c2)[N+](=O)[O-]))SSC4=S
Standard InChI
InChI=1S/C20H16N2O3S3/c1-11-7-8-15-14(9-11)16-17(27-28-19(16)26)20(2,3)21(15)18(23)12-5-4-6-13(10-12)22(24)25/h4-10H,1-3H3
Stored Murcko scaffold
S1SC2=C([CH]1)c3ccccc3N([CH]c4ccccc4)C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
95.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.552 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.996
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 · 1774615