Molecule card · MolClass #47610

859610

859610: 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: 859610Mitochondrial Fusion · compound_name
MolClass ID: 47610
InChIKey: TXRVFXDINMFTDC-UHFFFAOYSA-N
Canonical SMILES: CCCCCC(=O)N(CN1C(=O)CCC1(=O))c2ccccc2
Standard InChI: InChI=1S/C17H22N2O3/c1-2-3-5-10-15(20)18(14-8-6-4-7-9-14)13-19-16(21)11-12-17(19)22/h4,6-9H,2-3,5,10-13H2,1H3
Stored Murcko scaffold: [N](c1ccccc1)CN2[CH]CC[CH]2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.477; 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 · 859610