Structure of molecule 16994

Molecule card · MolClass #16994

1926691

1926691: 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
16994
InChIKey
UKZPSSCBUIMLRD-ZHACJKMWSA-N
Canonical SMILES
OC(=O)CCN3C(=O)C(=C2C(=O)Nc1ccc(cc12)[N+](=O)[O-])SC3=S
Standard InChI
InChI=1S/C14H9N3O6S2/c18-9(19)3-4-16-13(21)11(25-14(16)24)10-7-5-6(17(22)23)1-2-8(7)15-12(10)20/h1-2,5H,3-4H2,(H,15,20)(H,18,19)/b11-10+
Stored Murcko scaffold
[N]1[CH]SC([CH]1)=C2[CH]Nc3ccccc32

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
187.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.37 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.163
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 · 1926691