Structure of molecule 27471

Molecule card · MolClass #27471

24805864

24805864: 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
24805864Antifungal Pump Inhibitors · compound_name
24805864Mitochondrial Fusion · compound_name
MolClass ID
27471
InChIKey
QQYDDSPEEJGQBN-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C(=O)C[n+]4c2ccccc2n3CC(O)CSc34
Standard InChI
InChI=1S/C19H19N2O2S/c1-13-6-8-14(9-7-13)18(23)11-21-17-5-3-2-4-16(17)20-10-15(22)12-24-19(20)21/h2-9,15,22H,10-12H2,1H3/q+1
Stored Murcko scaffold
S1c2n(c3ccccc3[n+]2C[CH]c4ccccc4)CCC1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
71.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.433 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.86
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 · 24805864

  • Mitochondrial Fusion

    Dataset #19 · 24805864