Molecule card · MolClass #45122

17407077

17407077: 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: 17407077Mitochondrial Fusion · compound_name
MolClass ID: 45122
InChIKey: VBQVRAKEPFEYAU-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(NNC(=O)C(C)n2nc(C)c(c2(C))[N+](=O)[O-])=S
Standard InChI: InChI=1S/C16H20N6O4S/c1-9-14(22(24)25)10(2)21(20-9)11(3)15(23)18-19-16(27)17-12-6-5-7-13(8-12)26-4/h5-8,11H,1-4H3,(H,18,23)(H2,17,19,27)
Stored Murcko scaffold: n1cccn1C[CH]NN[CH]Nc2ccccc2

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.

17407036#44669
17388537#45012
22414125#46849
17387281#46908
17386440#46962
22412227#48433

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.809; 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 · 17407077