Molecule card · MolClass #40270

24802655

24802655: 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: 24802655Mitochondrial Fusion · compound_name
MolClass ID: 40270
InChIKey: RJDBDQICTXNHKP-OVCLIPMQSA-N
Canonical SMILES: CC=2C=C(C)N(N=Cc1cc(ccc1(O))[N+](=O)[O-])C(=O)C=2
Standard InChI: InChI=1S/C14H13N3O4/c1-9-5-10(2)16(14(19)6-9)15-8-11-7-12(17(20)21)3-4-13(11)18/h3-8,18H,1-2H3/b15-8+
Stored Murcko scaffold: N(=Cc1ccccc1)N2[CH]C=CC=C2

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.

14738909#32004
22405230#37334
14728308#41014
24781344#41036
24793282#41161
7978251#42420
24793261#44688
24792124#46019
22403551#47772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.271 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.462; 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 · 24802655