Molecule card · MolClass #45935

14726075

14726075: 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: 14726075Mitochondrial Fusion · compound_name
MolClass ID: 45935
InChIKey: VNHKCEKJZJZVKW-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)C5C6C(=O)N(Cc2ccc(cc2)Cl)C(C(=O)NC3CCCCC3)C46(C=CC5(C)(O4))
Standard InChI: InChI=1S/C28H31ClN4O5/c1-16-14-20(32-37-16)31-24(34)21-22-26(36)33(15-17-8-10-18(29)11-9-17)23(28(22)13-12-27(21,2)38-28)25(35)30-19-6-4-3-5-7-19/h8-14,19,21-23H,3-7,15H2,1-2H3,(H,30,35)(H,31,32,34)
Stored Murcko scaffold: n1occc1N[CH]C2C3OC4(C=C3)C([CH]NC5CCCCC5)N([CH]C24)Cc6ccccc6

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.024 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.819; 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 · 14726075