Structure of molecule 25742

Molecule card · MolClass #25742

22413255

22413255: 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
22413255Antifungal Pump Inhibitors · compound_name
22413255Mitochondrial Fusion · compound_name
MolClass ID
25742
InChIKey
OVZIMEDUADJHPN-CGGVHNBMSA-N
Canonical SMILES
CC8C(=O)OC7C8(CCC(C)(O)C6C7(=C(C)C2C6(C3C(O)C5(C)(OC4(C)(CCC1C(C)C(=O)OC1C25(C34))))))
Standard InChI
InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11?,12-,14-,15?,17?,18?,19?,20?,21?,22?,23+,24-,27-,28-,29+,30?/m0/s1
Stored Murcko scaffold
O1[CH]CC2CCCC3C(=CC4C3C5CC6OC7CCC8C[CH]OC8C64C75)C12

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
102.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
512.636 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.806
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 · 22413255

  • Mitochondrial Fusion

    Dataset #19 · 22413255