Structure of molecule 18379

Molecule card · MolClass #18379

1919495

1919495: 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
18379
InChIKey
WEVYWFQDIWLBAB-UHFFFAOYSA-N
Canonical SMILES
O=C(NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c2ccccc2[N+](=O)[O-]
Standard InChI
InChI=1S/C13H14Cl3N3O5S/c14-13(15,16)12(17-8-5-6-25(23,24)7-8)18-11(20)9-3-1-2-4-10(9)19(21)22/h1-4,8,12,17H,5-7H2,(H,18,20)
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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
126.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.693 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.307
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 · 1919495