Molecule card · MolClass #49812

24780999

24780999: 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: 24780999Mitochondrial Fusion · compound_name
MolClass ID: 49812
InChIKey: MLRDPANLJCFTAT-NVNXTCNLSA-N
Canonical SMILES: Oc1ccc(cc1[N+](=O)[O-])C=C3C(=O)N(Cc2cccc(c2)[N+](=O)[O-])C(=O)S3
Standard InChI: InChI=1S/C17H11N3O7S/c21-14-5-4-10(7-13(14)20(26)27)8-15-16(22)18(17(23)28-15)9-11-2-1-3-12(6-11)19(24)25/h1-8,21H,9H2/b15-8-
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)Cc3ccccc3

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.

1922647#13655
1922650#13656
2159-2474#24635
49725055#34284
49670904#34367
49668694#34377
49665008#34399
24803265#49437

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.559; 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 · 24780999