Molecule card · MolClass #43952

4240588

4240588: 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: 4240588Mitochondrial Fusion · compound_name
MolClass ID: 43952
InChIKey: MFXFJBGEFGVGHV-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)c2nnn(Cc1ccccc1)c2(NC(C)=O)
Standard InChI: InChI=1S/C13H15N5O2/c1-9(19)15-12-11(13(20)14-2)16-17-18(12)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,20)(H,15,19)
Stored Murcko scaffold: n1nn(cc1)Cc2ccccc2

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.

2067946#17326
22413707#32204
4240864#33692
22413991#39471
22413341#39587
22413706#40915
24811001#41956
3715298#42079
14726105#42568
14746204#43830
14734259#44363

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.263; 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 · 4240588