Molecule card · MolClass #37973

14740101

14740101: 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: 14740101Mitochondrial Fusion · compound_name
MolClass ID: 37973
InChIKey: DSLCRQVVTMRXPR-UHFFFAOYSA-N
Canonical SMILES: C=CCNC=1C=C(C)OC(=O)C=1(C(=O)CCC)
Standard InChI: InChI=1S/C13H17NO3/c1-4-6-11(15)12-10(14-7-5-2)8-9(3)17-13(12)16/h5,8,14H,2,4,6-7H2,1,3H3
Stored Murcko scaffold: O1[CH]C=CC=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.

24812738#26490
26665422#27052
3716039#27124
24817071#29334
859682#29885
24785298#36232
24785300#36767
24781454#37194
17401646#37688
4263285#37972
17388004#47466

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.286; 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 · 14740101