Molecule card · MolClass #47583

857762

857762: 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: 857762Mitochondrial Fusion · compound_name
MolClass ID: 47583
InChIKey: UDVLXVKLNWJVCX-GIJQJNRQSA-N
Canonical SMILES: CC(C)=CCCC(C)=CCCC(C)NCCN1CCNCC1
Standard InChI: InChI=1S/C19H37N3/c1-17(2)7-5-8-18(3)9-6-10-19(4)21-13-16-22-14-11-20-12-15-22/h7,9,19-21H,5-6,8,10-16H2,1-4H3/b18-9+
Stored Murcko scaffold: N1CCNCC1

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.

LOPAC 00340#276
140-31-8#2817
55380-34-2#3061
16339-07-4#3097
110-85-0#3622
140-79-4#3704
103-76-4#5107
55556-88-2#5481
106-58-1#6306
109-01-3#6780
5632-47-3#6853
55556-94-0#6925
7209-38-3#7372
861004#25846
24812862#29136
847984#39141

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.502; 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 · 857762