Molecule card · MolClass #44032

4240731

4240731: 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: 4240731Mitochondrial Fusion · compound_name
MolClass ID: 44032
InChIKey: GARBLMXFSNEPTJ-UHFFFAOYSA-N
Canonical SMILES: CCC1=CC(=O)Oc2cc3oc(C)c(C)c3(cc12)
Standard InChI: InChI=1S/C15H14O3/c1-4-10-5-15(16)18-14-7-13-11(6-12(10)14)8(2)9(3)17-13/h5-7H,4H2,1-3H3
Stored Murcko scaffold: O1[CH]C=Cc2cc3ccoc3cc12

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.

Trioxsalen#1370
Methoxy-8-psoralen#1617
IMPERATORIN#2153
PEUCEDANIN#2156
482-27-9#3824
484-20-8#4168
66-97-7#6023
1561709#15267
85272337#29473
47195977#30802
26725091#32315
22405482#32529
49646075#34417
22405494#40476
7975427#40774
22405518#41335
4251913#42313
7977599#42345
22405526#45142
Oc1c2ccoc2cc2OC(=O)C=Cc12#156037

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 242.27 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.09; 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 · 4240731