Structure of molecule 28323

Molecule card · MolClass #28323

14733170

14733170: 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
14733170Antifungal Pump Inhibitors · compound_name
14733170Mitochondrial Fusion · compound_name
MolClass ID
28323
InChIKey
WECSMEKBFPEVLX-WVWZYZOYSA-N
Canonical SMILES
Cc1ccc(cc1)C=CC(O)=C4C(=O)N(C)C2(C)(CC4(c3ccccc3(O2)))
Standard InChI
InChI=1S/C23H23NO3/c1-15-8-10-16(11-9-15)12-13-19(25)21-18-14-23(2,24(3)22(21)26)27-20-7-5-4-6-17(18)20/h4-13,18,25H,14H2,1-3H3/b13-12+,21-19-
Stored Murcko scaffold
[N]1[CH]C(=CC=Cc2ccccc2)C3c4ccccc4OC1C3

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
49.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.843
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14733170

  • Mitochondrial Fusion

    Dataset #19 · 14733170