Molecule card · MolClass #42017

852992

852992: 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: 852992Mitochondrial Fusion · compound_name
MolClass ID: 42017
InChIKey: PWHHLLSJOAWOAM-UHFFFAOYSA-N
Canonical SMILES: CCCC3(NC(c1cc(OC)c(OC)c(c1)OC)C2C(=O)N(CC)C(=O)C23)(C(=O)OCC)
Standard InChI: InChI=1S/C23H32N2O7/c1-7-10-23(22(28)32-9-3)17-16(20(26)25(8-2)21(17)27)18(24-23)13-11-14(29-4)19(31-6)15(12-13)30-5/h11-12,16-18,24H,7-10H2,1-6H3
Stored Murcko scaffold: [N]1[CH]C2CNC(c3ccccc3)C2[CH]1

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.

7967502#30855
51088122#31723
844577#37618
7966102#37747
848332#37802
849392#38476
842322#38801
846459#39095
7969292#39710
24797071#40103
7968288#41933
851609#41992

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.295; 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 · 852992