Molecule card · MolClass #36476

14742662

14742662: 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: 14742662Mitochondrial Fusion · compound_name
MolClass ID: 36476
InChIKey: HPGWYRZQQCQUGN-RKXQTWMOSA-N
Canonical SMILES: Cc6cc5c(NC(=O)C25(NC(CC(N)=O)C1C(=O)N(C(=O)C12)c4c(C#N)c3CCCCc3s4))c(c6)Cl
Standard InChI: InChI=1S/C25H22ClN5O4S/c1-10-6-13-20(14(26)7-10)29-24(35)25(13)19-18(15(30-25)8-17(28)32)21(33)31(22(19)34)23-12(9-27)11-4-2-3-5-16(11)36-23/h6-7,15,18-19,30H,2-5,8H2,1H3,(H2,28,32)(H,29,35)/t15?,18-,19+,25?/m1/s1
Stored Murcko scaffold: s1c(cc2c1CCCC2)N3[CH]C4CNC5([CH]Nc6ccccc65)C4[CH]3

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.

17401601#27786
865128#37738

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.993 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.705; 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 · 14742662