Molecule card · MolClass #46078

24781204

24781204: 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: 24781204Mitochondrial Fusion · compound_name
MolClass ID: 46078
InChIKey: RACFLPSMECACPB-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)c2c(F)cc(c(N)c2Br)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H14BrFN4O2/c1-15-2-4-16(5-3-15)11-7(13)6-8(17(18)19)10(14)9(11)12/h6H,2-5,14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2CCNCC2

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 00545#203
LOPAC 00542#1040
Dropropizine (R,S)#1620
92-54-6#5328
1942993#17178
1985357#17492
22405328#28808
14726915#29881
14719166#31755
14731777#35293
14726095#51849
7976159#51965
Cl.COc1ccccc1N1CCNCC1#153840
Cl.Cl.Clc1cccc(c1)N1CCNCC1#153841
[O-][N+](=O)c1cc(ccc1N1CCN(CCO)CC1)C(F)(F)F#154144
Cl.FC(F)(F)c1cccc(N2CCNCC2)c1#155917

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.157 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.886; 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 · 24781204