Structure of molecule 26257

Molecule card · MolClass #26257

56422442

56422442: 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
56422442Antifungal Pump Inhibitors · compound_name
11532949Mitochondrial Fusion · compound_name
MolClass ID
26257
InChIKey
GBOGMAARMMDZGR-TYHYBEHESA-N
Canonical SMILES
CC2CCCC(O)C=CC(=O)OC34(C(=O)NC(Cc1ccccc1)C4(C(C)C(=C)C(O)C3(C=CC2)))
Standard InChI
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
Stored Murcko scaffold
O1[CH]C=CCCCCCCC=CC2C[CH]CC3C(N[CH]C123)Cc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
95.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
479.609 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.145
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 · 56422442

  • Mitochondrial Fusion

    Dataset #19 · 11532949