Molecule card · MolClass #47323

862008

862008: 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: 862008Mitochondrial Fusion · compound_name
MolClass ID: 47323
InChIKey: PGPHVRVGPJEETH-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(C1(C)(CCC2(CC1(=O))(C(=O)N(CCC#N)CCC#N)))
Standard InChI: InChI=1S/C17H23N3O2/c1-15(2)16(3)6-7-17(15,12-13(16)21)14(22)20(10-4-8-18)11-5-9-19/h4-7,10-12H2,1-3H3
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
4255843#45920

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.106; 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 · 862008