Structure of molecule 32739

Molecule card · MolClass #32739

855995

855995: 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
855995Antifungal Pump Inhibitors · compound_name
855995Mitochondrial Fusion · compound_name
MolClass ID
32739
InChIKey
YBHMPNRDOVPQIN-VSOYFRJCSA-N
Canonical SMILES
CCCCCC(O)C=CC=1CCC(=O)C=1(CCCCCCC(=O)O)
Standard InChI
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1
Stored Murcko scaffold
C1=CCC[CH]1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
74.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.86
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 · 855995

  • Mitochondrial Fusion

    Dataset #19 · 855995