Structure of molecule 27586

Molecule card · MolClass #27586

24820212

24820212: 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
24820212Antifungal Pump Inhibitors · compound_name
26719712Mitochondrial Fusion · compound_name
MolClass ID
27586
InChIKey
AJLFOPYRIVGYMJ-INTXDZFKSA-N
Canonical SMILES
CCC(C)C(=O)OC3CCC=C2C=CC(C)C(CCC1CC(O)CC(=O)O1)C23
Standard InChI
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
Stored Murcko scaffold
O1[CH]CCCC1CCC2CC=CC3=CCCCC32

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
72.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
390.514 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.07
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 · 24820212

  • Mitochondrial Fusion

    Dataset #19 · 26719712