Structure of molecule 13273

Molecule card · MolClass #13273

1918924

1918924: 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
13273
InChIKey
TYFYVTPWPIXEAG-UHFFFAOYSA-N
Canonical SMILES
O=C(NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI
InChI=1S/C13H13Cl3N4O7S/c14-13(15,16)12(17-8-1-2-28(26,27)6-8)18-11(21)7-3-9(19(22)23)5-10(4-7)20(24)25/h3-5,8,12,17H,1-2,6H2,(H,18,21)
Stored Murcko scaffold
S1CCC(NCN[CH]c2ccccc2)C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
169.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
475.69 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.199
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1918924