Structure of molecule 25754

Molecule card · MolClass #25754

22414210

22414210: 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
22414210Antifungal Pump Inhibitors · compound_name
22414210Mitochondrial Fusion · compound_name
MolClass ID
25754
InChIKey
SZQWAXGDCUONOB-OAKDVSDOSA-N
Canonical SMILES
CC(=O)OC6CC(C)(O)C1CC=C(C)C1C7OC(=O)C5(CC24(C=CC5(C)(C4(C3OC(=O)C(=C)C3(CCC2(C)(O))))))(C67)
Standard InChI
InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18?,19?,20-,21?,22?,23-,24+,25?,28?,29+,30+,31?,32?/m0/s1
Stored Murcko scaffold
O1[CH][CH]C2CCCC34C=CC(C3C12)C5([CH]OC6C7C=CCC7CCCC65)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
119.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
552.656 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.329
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 · 22414210

  • Mitochondrial Fusion

    Dataset #19 · 22414210