Molecule card · MolClass #48116

3716776

3716776: 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: 3716776Mitochondrial Fusion · compound_name
MolClass ID: 48116
InChIKey: VBIJPPJDAHWQJE-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CCNC=2C(=O)NC(=O)N(Cc1ccccc1)C=2(N))cc3(OC)
Standard InChI: InChI=1S/C21H24N4O4/c1-28-16-9-8-14(12-17(16)29-2)10-11-23-18-19(22)25(21(27)24-20(18)26)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13,22H2,1-2H3,(H,24,26,27)
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]N[CH]C(=C2)NCCc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.482; 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 · 3716776