Molecule card · MolClass #41804

7972617

7972617: 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: 7972617Mitochondrial Fusion · compound_name
MolClass ID: 41804
InChIKey: HTPACFUSOPMHTM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4=C(N)OC=1CC(C)(C)CC(=O)C=1C34(C(=O)Nc2ccccc23)
Standard InChI: InChI=1S/C21H22N2O5/c1-4-27-18(25)16-17(22)28-14-10-20(2,3)9-13(24)15(14)21(16)11-7-5-6-8-12(11)23-19(21)26/h5-8H,4,9-10,22H2,1-3H3,(H,23,26)
Stored Murcko scaffold: O1C=CC2([CH]Nc3ccccc32)C=4[CH]CCCC14

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.

1619977#17653
860188#30290
7973960#39995

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.768; 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 · 7972617