Structure of molecule 17463

Molecule card · MolClass #17463

1942851

1942851: 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
17463
InChIKey
ZZESFASUCUXBLD-PFKGSKDKSA-N
Canonical SMILES
O=C(NN2C(=O)C(=CC=Cc1ccccc1[N+](=O)[O-])SC2=S)c3ccccc3Br
Standard InChI
InChI=1S/C19H12BrN3O4S2/c20-14-9-3-2-8-13(14)17(24)21-22-18(25)16(29-19(22)28)11-5-7-12-6-1-4-10-15(12)23(26)27/h1-11H,(H,21,24)/b7-5+,16-11-
Stored Murcko scaffold
S1[CH]N([CH]C1=CC=Cc2ccccc2)N[CH]c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
149.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
490.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.627
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 · 1942851