Molecule card · MolClass #45015

17412120

17412120: 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: 17412120Mitochondrial Fusion · compound_name
MolClass ID: 45015
InChIKey: BXEOZHQTYFFOSS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1C(NC(NC1(O)C(F)(F)F)=S)c2ccc(O)c(c2)OCC
Standard InChI: InChI=1S/C16H19F3N2O5S/c1-3-25-10-7-8(5-6-9(10)22)12-11(13(23)26-4-2)15(24,16(17,18)19)21-14(27)20-12/h5-7,11-12,22,24H,3-4H2,1-2H3,(H2,20,21,27)
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
7976475#45293
22415617#47186
7971433#47448
4251825#47552
24826930#47580

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.717; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17412120