Structure of molecule 16311

Molecule card · MolClass #16311

1971446

1971446: 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
16311
InChIKey
GYTOEGKCJOOXPB-SXGWCWSVSA-N
Canonical SMILES
COc1cc(cc(c1(O))[N+](=O)[O-])C=C3C(=O)NC(=Nc2cc(C)cc(C)c2)S3
Standard InChI
InChI=1S/C19H17N3O5S/c1-10-4-11(2)6-13(5-10)20-19-21-18(24)16(28-19)9-12-7-14(22(25)26)17(23)15(8-12)27-3/h4-9,23H,1-3H3,(H,20,21,24)/b16-9-
Stored Murcko scaffold
N(c1ccccc1)=C2SC([CH]N2)=Cc3ccccc3

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
4
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
139.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.422 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.927
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 · 1971446