Structure of molecule 29788

Molecule card · MolClass #29788

24823575

24823575: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24823575Antifungal Pump Inhibitors · compound_name
24823575Mitochondrial Fusion · compound_name
MolClass ID
29788
InChIKey
AFKUGLYNSVXIGT-UHFFFAOYSA-N
Canonical SMILES
COc2ccc3c4ccc(OCc1cc(oc1(C))C(=O)O)c(C)c4(OC(=O)c3(c2))
Standard InChI
InChI=1S/C22H18O7/c1-11-18(27-10-13-8-19(21(23)24)28-12(13)2)7-6-16-15-5-4-14(26-3)9-17(15)22(25)29-20(11)16/h4-9H,10H2,1-3H3,(H,23,24)
Stored Murcko scaffold
o1ccc(c1)COc2ccc-3c(O[CH]c4ccccc43)c2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
95.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.714
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 · 24823575

  • Mitochondrial Fusion

    Dataset #19 · 24823575