Structure of molecule 31403

Molecule card · MolClass #31403

14722313

14722313: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14722313Antifungal Pump Inhibitors · compound_name
14722313Mitochondrial Fusion · compound_name
MolClass ID
31403
InChIKey
YUGZCKILWXCWON-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])C(=C1NCCN1)C(=C(Cl)Cl)Sc2ccccc2
Standard InChI
InChI=1S/C12H11Cl2N3O2S/c13-11(14)10(20-8-4-2-1-3-5-8)9(17(18)19)12-15-6-7-16-12/h1-5,15-16H,6-7H2
Stored Murcko scaffold
S([CH]C=C1NCCN1)c2ccccc2

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
2
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
92.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.207 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.931
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14722313

  • Mitochondrial Fusion

    Dataset #19 · 14722313