Molecule card · MolClass #38974

24799021

24799021: 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: 24799021Mitochondrial Fusion · compound_name
MolClass ID: 38974
InChIKey: PLLAFVIRMBESQL-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN2CCNC(=O)C2(CC(=O)N(C)CC1CCOCC1)
Standard InChI: InChI=1S/C17H31N3O3/c1-13(2)11-20-7-6-18-17(22)15(20)10-16(21)19(3)12-14-4-8-23-9-5-14/h13-15H,4-12H2,1-3H3,(H,18,22)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1)CC2CCOCC2

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: 325.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.226; 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 · 24799021