Molecule card · MolClass #46785

14730070

14730070: 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: 14730070Mitochondrial Fusion · compound_name
MolClass ID: 46785
InChIKey: CAPXRKXPGPCLOF-YNFMAFFXSA-N
Canonical SMILES: COc6ccc(CCN1C(=O)C2C3CC(C2(C1(=O)))C4C(=NOC34)C(=O)NN=Cc5ccc(cc5)Cl)cc6(OC)
Standard InChI: InChI=1S/C28H27ClN4O6/c1-37-19-8-5-14(11-20(19)38-2)9-10-33-27(35)21-17-12-18(22(21)28(33)36)25-23(17)24(32-39-25)26(34)31-30-13-15-3-6-16(29)7-4-15/h3-8,11,13,17-18,21-23,25H,9-10,12H2,1-2H3,(H,31,34)/b30-13-
Stored Murcko scaffold: N=1OC2C(C1[CH]NN=Cc3ccccc3)C4CC2C5[CH]N([CH]C54)CCc6ccccc6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.991 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.452; 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 · 14730070