Molecule card · MolClass #47280

17517408

17517408: 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: 17517408Mitochondrial Fusion · compound_name
MolClass ID: 47280
InChIKey: QRHHFWGDSVJPNP-UHFFFAOYSA-N
Canonical SMILES: Cc5cc(C)c(NC(=O)C1=CN3C(C)COc2c(c(F)cc(C1(=O))c23)N4CCN(C)CC4)c(C)c5
Standard InChI: InChI=1S/C27H31FN4O3/c1-15-10-16(2)22(17(3)11-15)29-27(34)20-13-32-18(4)14-35-26-23(32)19(25(20)33)12-21(28)24(26)31-8-6-30(5)7-9-31/h10-13,18H,6-9,14H2,1-5H3,(H,29,34)
Stored Murcko scaffold: O1c2c(ccc3[CH]C([CH]Nc4ccccc4)=CN(c32)CC1)N5CCNCC5

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.169; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17517408