Molecule card · MolClass #40032

24781999

24781999: 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: 24781999Mitochondrial Fusion · compound_name
MolClass ID: 40032
InChIKey: BQLKCQTTYZULNQ-UHFFFAOYSA-N
Canonical SMILES: CN(CC1CCOCC1)C(=O)CC3C(=O)NCCN3(CC2CCCCC2)
Standard InChI: InChI=1S/C20H35N3O3/c1-22(14-17-7-11-26-12-8-17)19(24)13-18-20(25)21-9-10-23(18)15-16-5-3-2-4-6-16/h16-18H,2-15H2,1H3,(H,21,25)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1CC2CCCCC2)CC3CCOCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.593; 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 · 24781999