Structure of molecule 35228

Molecule card · MolClass #35228

16952949

16952949: 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
16952949Antifungal Pump Inhibitors · compound_name
16952949Mitochondrial Fusion · compound_name
MolClass ID
35228
InChIKey
PTLBVQKAPUXOIW-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1)C4Nc3ccc2ccccc2c3C=5c6ccccc6(OC(=O)C4=5)
Standard InChI
InChI=1S/C28H21NO3/c1-2-31-19-14-11-18(12-15-19)27-26-25(21-9-5-6-10-23(21)32-28(26)30)24-20-8-4-3-7-17(20)13-16-22(24)29-27/h3-16,27,29H,2H2,1H3
Stored Murcko scaffold
O1[CH]C2=C(c3ccccc13)c4c(ccc5ccccc54)NC2c6ccccc6

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
47.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.1
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 · 16952949

  • Mitochondrial Fusion

    Dataset #19 · 16952949