Structure of molecule 27861

Molecule card · MolClass #27861

22405466

22405466: 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
22405466Antifungal Pump Inhibitors · compound_name
22405466Mitochondrial Fusion · compound_name
MolClass ID
27861
InChIKey
PDMLWQRUTOFRTQ-JKNFRCCSSA-N
Canonical SMILES
CC(=O)OCC3(CC24(CCC1C(C)(CCCC1(C)C4(CCC3(C2)))C(=O)O))(OC(C)=O)
Standard InChI
InChI=1S/C24H36O6/c1-15(25)29-14-24(30-16(2)26)13-23-11-8-18-21(3,19(23)7-6-17(24)12-23)9-5-10-22(18,4)20(27)28/h17-19H,5-14H2,1-4H3,(H,27,28)/t17-,18+,19+,21-,22-,23+,24-/m1/s1
Stored Murcko scaffold
C1CCC2C(C1)CCC34CCC(CCC23)C4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
89.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.511
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22405466

  • Mitochondrial Fusion

    Dataset #19 · 22405466