Molecule card · MolClass #27018

22405472

22405472: 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: 22405472Antifungal Pump Inhibitors · compound_name
22405472Mitochondrial Fusion · compound_name
MolClass ID: 27018
InChIKey: BYBKYSAHKVMKNH-KAXVLVORSA-N
Canonical SMILES: Oc1ccc(cc1)C2Oc7c(CC2(O))c(O)cc6OC(c3ccc(O)cc3)C5(Oc4cc(O)cc(O)c4C5(=O))c67
Standard InChI: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)30(29(38-23)14-3-7-16(32)8-4-14)28(37)24-20(35)9-17(33)10-22(24)40-30/h1-10,12,21,26,29,31-36H,11H2/t21-,26+,29+,30-/m0/s1
Stored Murcko scaffold: O1c2ccc3c(OC(c4ccccc4)CC3)c2C5(Oc6ccccc6[CH]5)C1c7ccccc7

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.332; 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 · 22405472
Mitochondrial Fusion
Dataset #19 · 22405472