Molecule card · MolClass #39050

24835538

24835538: 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: 24835538Mitochondrial Fusion · compound_name
MolClass ID: 39050
InChIKey: HIBRVMYYTMPOMH-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)CN1C=C(C=CC1(=O))C(F)(F)F)C3=C(N)N(Cc2ccccc2)C(=O)NC3(=O)
Standard InChI: InChI=1S/C21H20F3N5O4/c1-2-28(16(31)12-27-11-14(21(22,23)24)8-9-15(27)30)17-18(25)29(20(33)26-19(17)32)10-13-6-4-3-5-7-13/h3-9,11H,2,10,12,25H2,1H3,(H,26,32,33)
Stored Murcko scaffold: [N]([CH]CN1C=CC=C[CH]1)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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.167; 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 · 24835538