Molecule card · MolClass #50659

17505833

17505833: 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: 17505833Mitochondrial Fusion · compound_name
MolClass ID: 50659
InChIKey: COHWFKJGCBMCPO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(=O)c2ccc(cc2)Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C20H15N5O7/c1-12-2-6-15(7-3-12)22-20(26)13-4-8-14(9-5-13)21-19-17(24(29)30)10-16(23(27)28)11-18(19)25(31)32/h2-11,21H,1H3,(H,22,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc(cc2)Nc3ccccc3

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: 3; 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: 170.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.034; 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 · 17505833