Structure of molecule 26854

Molecule card · MolClass #26854

17504722

17504722: 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
17504722Antifungal Pump Inhibitors · compound_name
17504722Mitochondrial Fusion · compound_name
MolClass ID
26854
InChIKey
NFENNPKUXFGPST-KVQHTPRPSA-N
Canonical SMILES
C=C2C(=O)C34(C(O)CC1C(C)(C)CCC(O)C1(C)C4(CC(O)C2C3(O)))
Standard InChI
InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19-,20-/m0/s1
Stored Murcko scaffold
[CH]1[CH]C23CCC4CCCCC4C3CCC1C2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
97.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.45 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.511
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 · 17504722

  • Mitochondrial Fusion

    Dataset #19 · 17504722