Molecule card · MolClass #44669

17407036

17407036: 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: 17407036Mitochondrial Fusion · compound_name
MolClass ID: 44669
InChIKey: BVWAJFVQMYYHPL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(NNC(=O)Cn2nc(cc2(C))[N+](=O)[O-])=S
Standard InChI: InChI=1S/C14H16N6O3S/c1-9-3-5-11(6-4-9)15-14(24)17-16-13(21)8-19-10(2)7-12(18-19)20(22)23/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,24)
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.

17388537#45012
17407077#45122
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.624; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17407036