Structure of molecule 16467

Molecule card · MolClass #16467

1529447

1529447: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24811291Antifungal Pump Inhibitors · compound_name
24811291Mitochondrial Fusion · compound_name
MolClass ID
16467
InChIKey
BVIPZHBRIXVNFK-UHFFFAOYSA-N
Canonical SMILES
O=C1NC(NC3C1SC(N3(c2ccccc2))=S)c4ccccc4
Standard InChI
InChI=1S/C17H13N3OS2/c21-16-13-15(18-14(19-16)11-7-3-1-4-8-11)20(17(22)23-13)12-9-5-2-6-10-12/h1-10,14,18H,(H,19,21)
Stored Murcko scaffold
S1[CH]N(c2ccccc2)C=3NC(N[CH]C13)c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
73.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.437 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.488
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 · 1529447

  • Antifungal Pump Inhibitors

    Dataset #18 · 24811291

  • Mitochondrial Fusion

    Dataset #19 · 24811291