Molecule card · MolClass #45402

24820734

24820734: 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: 24820734Mitochondrial Fusion · compound_name
MolClass ID: 45402
InChIKey: MXMHMHHOPWTZIG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)[N+](=O)[O-])n2c(C)ccc2(C)
Standard InChI: InChI=1S/C17H20N2O4/c1-4-23-17(20)11-16(18-12(2)5-6-13(18)3)14-7-9-15(10-8-14)19(21)22/h5-10,16H,4,11H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)Cn2cccc2

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.

ZINC27063207#23820
24817967#27476
14729616#35322
24821258#39623
24818306#41058
14739991#42117
4251998#42189
24818159#42435
4249332#44173
24817756#44244
4243587#44703
24828263#45591
24821738#47897
S 01402#81218
S 14619#81308
S 14672#81309
CCCS(=O)(=O)c1c(C)c(C)n(Cc2ccccc2)c1N#154954

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.584; 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 · 24820734