Molecule card · MolClass #41921

24826759

24826759: 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: 24826759Mitochondrial Fusion · compound_name
MolClass ID: 41921
InChIKey: HMNRSRGHHRSXRX-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)CN1CC(C)OC(C)C1)C=3C(=O)NC(=O)N(Cc2ccccc2)C=3(N)
Standard InChI: InChI=1S/C21H29N5O4/c1-4-25(17(27)13-24-10-14(2)30-15(3)11-24)18-19(22)26(21(29)23-20(18)28)12-16-8-6-5-7-9-16/h5-9,14-15H,4,10-13,22H2,1-3H3,(H,23,28,29)
Stored Murcko scaffold: [N]([CH]CN1CCOCC1)C=2[CH]N[CH]N(C2)Cc3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.841; 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 · 24826759