Molecule card · MolClass #43255

17407191

17407191: 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: 17407191Mitochondrial Fusion · compound_name
MolClass ID: 43255
InChIKey: NKUDWHDMVSROKJ-DUTPZCPISA-N
Canonical SMILES: NC(=O)C5CC1(CC(=NO1)c2cccc(c2)NC(=O)c3ccccc3)(CN5(C(=O)C4CCC(=O)N4))
Standard InChI: InChI=1S/C25H25N5O5/c26-22(32)20-13-25(14-30(20)24(34)18-9-10-21(31)28-18)12-19(29-35-25)16-7-4-8-17(11-16)27-23(33)15-5-2-1-3-6-15/h1-8,11,18,20H,9-10,12-14H2,(H2,26,32)(H,27,33)(H,28,31)/t18-,20-,25?/m1/s1
Stored Murcko scaffold: N=1OC2(CC1c3cccc(c3)N[CH]c4ccccc4)CN([CH]C5N[CH]CC5)CC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.159; 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 · 17407191