Molecule card · MolClass #47580

24826930

24826930: 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: 24826930Mitochondrial Fusion · compound_name
MolClass ID: 47580
InChIKey: ITWKMUABELCSFB-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1C(NC(=O)NC1(O)C(F)(F)Cl)c2ccccc2
Standard InChI: InChI=1S/C13H13ClF2N2O4/c1-22-10(19)8-9(7-5-3-2-4-6-7)17-11(20)18-12(8,21)13(14,15)16/h2-6,8-9,21H,1H3,(H2,17,18,20)
Stored Murcko scaffold: c1ccc(cc1)C2N[CH]NCC2

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.

1370410#17307
7969737#31965
7970334#43502
4251217#43572
17412120#45015
7976475#45293
22415617#47186
7971433#47448
4251825#47552

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.992; 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 · 24826930