Structure of molecule 29047

Molecule card · MolClass #29047

24819626

24819626: 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
24819626Antifungal Pump Inhibitors · compound_name
24819626Mitochondrial Fusion · compound_name
MolClass ID
29047
InChIKey
JRRWZFKHAMARDU-BQYQJAHWSA-N
Canonical SMILES
Cc2nnc(nc2(C=CNOCc1ccc(cc1)Cl))SC
Standard InChI
InChI=1S/C14H15ClN4OS/c1-10-13(17-14(21-2)19-18-10)7-8-16-20-9-11-3-5-12(15)6-4-11/h3-8,16H,9H2,1-2H3/b8-7+
Stored Murcko scaffold
n1ncc(nc1)C=CNOCc2ccccc2

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
3
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
85.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
322.815 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.959
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 · 24819626

  • Mitochondrial Fusion

    Dataset #19 · 24819626