Molecule card · MolClass #41700

7968852

7968852: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 7968852Mitochondrial Fusion · compound_name
MolClass ID: 41700
InChIKey: FMGPXHDXWWTHBO-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c3ccc(NC(=O)Cn1cc2CC(C)CCc2(n1))c(C)c3
Standard InChI: InChI=1S/C21H30N4O/c1-5-24(6-2)18-8-10-19(16(4)12-18)22-21(26)14-25-13-17-11-15(3)7-9-20(17)23-25/h8,10,12-13,15H,5-7,9,11,14H2,1-4H3,(H,22,26)
Stored Murcko scaffold: n1c2c(cn1C[CH]Nc3ccccc3)CCCC2

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.

5309243#9921
7967088#37824
7968688#41096
7967384#41594
7964865#42501
7965503#42575
7969262#44663
7967249#45192
7965594#45315
7968315#45781

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.059; 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 · 7968852