Molecule card · MolClass #45920

4255843

4255843: 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: 4255843Mitochondrial Fusion · compound_name
MolClass ID: 45920
InChIKey: QQHIIVUOYFMFFW-UHFFFAOYSA-N
Canonical SMILES: CCN(CCO)C(=O)C12(CCC(C)(C(=O)C1)C2(C)(C))
Standard InChI: InChI=1S/C15H25NO3/c1-5-16(8-9-17)12(19)15-7-6-14(4,11(18)10-15)13(15,2)3/h17H,5-10H2,1-4H3
Stored Murcko scaffold: [CH]1CC2CCC1C2

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.

79-92-5#4357
1195-79-5#4501
464-49-3#4915
79-92-5#9052
2063008#17264
1141872#17401
483#18996
4472#22816
7975938#27191
14731512#30466
22413590#32185
22413399#37978
4262257#42175
16953909#42325
862008#47323

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: 57.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.518; 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 · 4255843