Structure of molecule 15820

Molecule card · MolClass #15820

1946578

1946578: 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
15820
InChIKey
VUZDEWSCONAAPY-OVCLIPMQSA-N
Canonical SMILES
CC(=O)N=C3NC(=O)C(=Cc1ccc(o1)c2ccc(C)c(c2)[N+](=O)[O-])S3
Standard InChI
InChI=1S/C17H13N3O5S/c1-9-3-4-11(7-13(9)20(23)24)14-6-5-12(25-14)8-15-16(22)19-17(26-15)18-10(2)21/h3-8H,1-2H3,(H,18,19,21,22)/b15-8+
Stored Murcko scaffold
o1c(ccc1-c2ccccc2)C=C3S[CH]N[CH]3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
140.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.369 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.314
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 · 1946578