Molecule card · MolClass #48414

17408551

17408551: 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: 17408551Mitochondrial Fusion · compound_name
MolClass ID: 48414
InChIKey: RHUPRIJWSHZBNV-UHFFFAOYSA-N
Canonical SMILES: Cc5ccccc5(Cn1cc(cn1)NC(=O)CSc3nc2c4ccccc4(CCc2c(n3)C(F)(F)F))
Standard InChI: InChI=1S/C26H22F3N5OS/c1-16-6-2-3-8-18(16)13-34-14-19(12-30-34)31-22(35)15-36-25-32-23-20-9-5-4-7-17(20)10-11-21(23)24(33-25)26(27,28)29/h2-9,12,14H,10-11,13,15H2,1H3,(H,31,35)
Stored Murcko scaffold: n1cc2c(nc1SC[CH]Nc3cnn(c3)Cc4ccccc4)-c5ccccc5CC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.236; 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 · 17408551