Molecule card · MolClass #39692

17407344

17407344: 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: 17407344Mitochondrial Fusion · compound_name
MolClass ID: 39692
InChIKey: GEFYYEBUENTMEI-QGWPUNRASA-N
Canonical SMILES: NC(=O)C1(CC1)NC(=O)C6CC2(CC(=NO2)c3cccc(c3)NC(=O)C4CCC(=O)N4)(CN6(C(=O)c5cnccn5))
Standard InChI: InChI=1S/C27H28N8O6/c28-25(40)27(6-7-27)33-23(38)20-12-26(14-35(20)24(39)19-13-29-8-9-30-19)11-18(34-41-26)15-2-1-3-16(10-15)31-22(37)17-4-5-21(36)32-17/h1-3,8-10,13,17,20H,4-7,11-12,14H2,(H2,28,40)(H,31,37)(H,32,36)(H,33,38)/t17-,20-,26?/m0/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]N2CC3(ON=C(c4cccc(c4)N[CH]C5N[CH]CC5)C3)CC2[CH]NC6CC6

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.788; 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 · 17407344