Molecule card · MolClass #41416

24801180

24801180: 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: 24801180Mitochondrial Fusion · compound_name
MolClass ID: 41416
InChIKey: KNEPVOKMHZTBPR-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc2c(O)ccc1C(=CC(=O)Oc12)c3ccccc3
Standard InChI: InChI=1S/C18H17NO3/c1-19(2)11-15-16(20)9-8-13-14(10-17(21)22-18(13)15)12-6-4-3-5-7-12/h3-10,20H,11H2,1-2H3
Stored Murcko scaffold: O1[CH]C=C(c2ccccc2)c3ccccc13

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.

3330-4053#24665
22412144#42507
17412265#43206
7977864#43261
4265458#45211
17513432#46462
COc1c(O)cc2c(-c3ccccc3)cc(=O)oc2c1OC#155649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 49.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.977; 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 · 24801180