Molecule card · MolClass #39673

4250074

4250074: 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: 4250074Mitochondrial Fusion · compound_name
MolClass ID: 39673
InChIKey: OTIFYZISQUXINY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C4C(=C(C)Nc3nc2ccccc2n34)C(=O)N(C)C
Standard InChI: InChI=1S/C22H24N4O3/c1-13-19(21(27)25(2)3)20(15-12-14(28-4)10-11-18(15)29-5)26-17-9-7-6-8-16(17)24-22(26)23-13/h6-12,20H,1-5H3,(H,23,24)
Stored Murcko scaffold: n1c2ccccc2n3c1NC=CC3c4ccccc4

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.

22402858#31251
14729012#38776
22401744#39813
OC(=O)C1Nc2nc3ccccc3n2C(C=1)c1ccc(Cl)cc1#151736

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.504; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4250074