Molecule card · MolClass #50395

17513410

17513410: 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: 17513410Mitochondrial Fusion · compound_name
MolClass ID: 50395
InChIKey: KLIVFQNIEUVTIW-FBMGVBCBSA-N
Canonical SMILES: CCCCN1C(=O)C(C(=O)NC1=S)=C(CC)NN3CCCCC3(c2cccnc2)
Standard InChI: InChI=1S/C21H29N5O2S/c1-3-5-12-25-20(28)18(19(27)23-21(25)29)16(4-2)24-26-13-7-6-10-17(26)15-9-8-11-22-14-15/h8-9,11,14,17,24H,3-7,10,12-13H2,1-2H3,(H,23,27,29)/b18-16+
Stored Murcko scaffold: n1cccc(c1)C2N(NC=C3[CH][N][CH]N[CH]3)CCCC2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.254; 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 · 17513410