Molecule card · MolClass #36960

865520

865520: 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: 865520Mitochondrial Fusion · compound_name
MolClass ID: 36960
InChIKey: MAGHCENZLGOWSY-YIYNWQHESA-N
Canonical SMILES: COc5ccccc5(CN3C(=O)C4C(CC(N)=O)NC2(C(=O)Nc1c(C)c(ccc12)Cl)C4(C3(=O)))
Standard InChI: InChI=1S/C24H23ClN4O5/c1-11-14(25)8-7-13-20(11)27-23(33)24(13)19-18(15(28-24)9-17(26)30)21(31)29(22(19)32)10-12-5-3-4-6-16(12)34-2/h3-8,15,18-19,28H,9-10H2,1-2H3,(H2,26,30)(H,27,33)/t15?,18-,19+,24?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C3CNC4([CH]Nc5ccccc54)C3[CH]2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.917 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.878; 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 · 865520