Molecule card · MolClass #41317

860142

860142: 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: 860142Mitochondrial Fusion · compound_name
MolClass ID: 41317
InChIKey: XDQDVCJNJFUBLE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2N=C(c1ccccc1)c3ccccc3(NC2(=O))
Standard InChI: InChI=1S/C17H14N2O3/c1-11(20)22-17-16(21)18-14-10-6-5-9-13(14)15(19-17)12-7-3-2-4-8-12/h2-10,17H,1H3,(H,18,21)
Stored Murcko scaffold: N1=C(c2ccccc2)c3ccccc3N[CH]C1

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.

NOCAS_M475#3138
1088-11-5#5032
146-22-5#7667
Oxazepam#9102
ZINC04006279#23509
24824043#33174
14742332#45487
Lorazepam#81461
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1#156568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.533; 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 · 860142