Structure of molecule 33170

Molecule card · MolClass #33170

24810886

24810886: 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
24810886Antifungal Pump Inhibitors · compound_name
24810886Mitochondrial Fusion · compound_name
MolClass ID
33170
InChIKey
OZRZBGMRHUJCAZ-UHFFFAOYSA-N
Canonical SMILES
CC(=O)C2C(=O)CC(C)(O)C(C(C)=O)C2(c1ccccc1)
Standard InChI
InChI=1S/C17H20O4/c1-10(18)14-13(20)9-17(3,21)16(11(2)19)15(14)12-7-5-4-6-8-12/h4-8,14-16,21H,9H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C2C[CH]CCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
71.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.649
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 · 24810886

  • Mitochondrial Fusion

    Dataset #19 · 24810886