Molecule card · MolClass #44033

24815811

24815811: 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: 24815811Mitochondrial Fusion · compound_name
MolClass ID: 44033
InChIKey: UVPVWMSHZAVWQC-UHFFFAOYSA-N
Canonical SMILES: COc4cccc(C(=O)Nc1cccc(c1)c2ccc3nncn3(n2))c4(OC)
Standard InChI: InChI=1S/C20H17N5O3/c1-27-17-8-4-7-15(19(17)28-2)20(26)22-14-6-3-5-13(11-14)16-9-10-18-23-21-12-25(18)24-16/h3-12H,1-2H3,(H,22,26)
Stored Murcko scaffold: n1nc2ccc(nn2c1)-c3cccc(c3)N[CH]c4ccccc4

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.

24815600#43057
24815810#45132
24815613#45145
24824144#46714
24779647#48596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.892; 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 · 24815811