Molecule card · MolClass #47702

24823311

24823311: 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: 24823311Mitochondrial Fusion · compound_name
MolClass ID: 47702
InChIKey: DRCSRGIVTNLOSF-VCHYOVAHSA-N
Canonical SMILES: O=C(O)c1cc(cc(c1)c5ccc(C=C3C(=O)n2c4ccccc4(nc2S3))o5)C(=O)O
Standard InChI: InChI=1S/C22H12N2O6S/c25-19-18(31-22-23-15-3-1-2-4-16(15)24(19)22)10-14-5-6-17(30-14)11-7-12(20(26)27)9-13(8-11)21(28)29/h1-10H,(H,26,27)(H,28,29)/b18-10+
Stored Murcko scaffold: n1c2ccccc2n3[CH]C(Sc13)=Cc4oc(cc4)-c5ccccc5

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.

1975872#15216
1666423#15457
49679608#34340
49679500#34341
49679278#34342
49645455#34419
26671137#34527

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.698; 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 · 24823311