Molecule card · MolClass #45914

17513888

17513888: 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: 17513888Mitochondrial Fusion · compound_name
MolClass ID: 45914
InChIKey: NMEVDPSAPOYOAI-POTDNYQPSA-N
Canonical SMILES: O=C(c1ccccc1)C=2C=CN5C(C=2)C3C(=O)N(C(=O)C3C5(C(=O)c4ccc(cc4)Cl))c6ccccc6Cl
Standard InChI: InChI=1S/C30H20Cl2N2O4/c31-20-12-10-18(11-13-20)28(36)26-25-24(29(37)34(30(25)38)22-9-5-4-8-21(22)32)23-16-19(14-15-33(23)26)27(35)17-6-2-1-3-7-17/h1-16,23-26H/t23-,24-,25-,26+/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.

17513886#48158
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: 543.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.626; 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 · 17513888