Molecule card · MolClass #41562

22405505

22405505: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22405505Mitochondrial Fusion · compound_name
MolClass ID: 41562
InChIKey: BHLYRWXGMIUIHG-OAHLLOKOSA-N
Canonical SMILES: COc1ccc(cc1(O))CC2c3cc(O)c(cc3(CCN2(C)))OC
Standard InChI: InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC2NCCc3ccccc32

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.

Laudanosine (R,S)#1465
18559-59-6#4001
18559-59-6#8982
HMDB04087#24131
22405469#42494
7977227#45486
22405510#47340
22405502#47643
COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O#156262

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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.

Mitochondrial Fusion
Dataset #19 · 22405505