Molecule card · MolClass #48158

17513886

17513886: 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: 17513886Mitochondrial Fusion · compound_name
MolClass ID: 48158
InChIKey: LDDJGQKLJHFNQV-CWTOASCOSA-N
Canonical SMILES: Cc1ccc(cc1)N2C(=O)C4C(C2(=O))C(C(=O)c3ccc(cc3)Cl)N5C=CC(=CC45)C(=O)c6ccccc6
Standard InChI: InChI=1S/C31H23ClN2O4/c1-18-7-13-23(14-8-18)34-30(37)25-24-17-21(28(35)19-5-3-2-4-6-19)15-16-33(24)27(26(25)31(34)38)29(36)20-9-11-22(32)12-10-20/h2-17,24-27H,1H3/t24-,25-,26-,27+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]C=2C=CN3C([CH]c4ccccc4)C5[CH]N([CH]C5C3C2)c6ccccc6

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.

17513888#45914
17513887#48160
17513723#48164

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.979 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.441; 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 · 17513886