Molecule card · MolClass #45013

864956

864956: 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: 864956Mitochondrial Fusion · compound_name
MolClass ID: 45013
InChIKey: PWOCMFZIMZKXHI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)CC3(CN2(C))(C(=O)NC(=O)N(C3(=O))c4ccccc4(C))
Standard InChI: InChI=1S/C21H21N3O3/c1-13-8-9-17-15(10-13)11-21(12-23(17)3)18(25)22-20(27)24(19(21)26)16-7-5-4-6-14(16)2/h4-10H,11-12H2,1-3H3,(H,22,25,27)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C3([CH]2)CNc4ccccc4C3

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.

865158#46600
865047#46601
866051#46683

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.807; 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 · 864956