Molecule card · MolClass #43118

24836694

24836694: 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: 24836694Mitochondrial Fusion · compound_name
MolClass ID: 43118
InChIKey: BPNZYFSZEHKQTI-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)CSc1nnnn1(C))C3=C(N)N(Cc2ccccc2)C(=O)NC3(=O)
Standard InChI: InChI=1S/C17H20N8O3S/c1-3-24(12(26)10-29-17-20-21-22-23(17)2)13-14(18)25(16(28)19-15(13)27)9-11-7-5-4-6-8-11/h4-8H,3,9-10,18H2,1-2H3,(H,19,27,28)
Stored Murcko scaffold: n1n[nH]c(n1)SC[CH][N]C=2[CH]N[CH]N(C2)Cc3ccccc3

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: 10; 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: 164.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.955; 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 · 24836694