Structure of molecule 27742

Molecule card · MolClass #27742

7967441

7967441: 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
7967441Antifungal Pump Inhibitors · compound_name
7967441Mitochondrial Fusion · compound_name
MolClass ID
27742
InChIKey
HUXVOPOYZBZYKB-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C3CC(c2cccs2)n4nc(N)nc4(N3)
Standard InChI
InChI=1S/C16H17N5S/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-22-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20)
Stored Murcko scaffold
n1cnn2c1NC(c3ccccc3)CC2c4sccc4

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
97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.881
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 · 7967441

  • Mitochondrial Fusion

    Dataset #19 · 7967441