Molecule card · MolClass #40476

22405494

22405494: 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: 22405494Mitochondrial Fusion · compound_name
MolClass ID: 40476
InChIKey: UHENVVIVPZCJOA-CQSZACIVSA-N
Canonical SMILES: COC(C)(C)C(O)COc2c3ccoc3(cc1OC(=O)C=Cc12)
Standard InChI: InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m1/s1
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
7975427#40774
22405518#41335
4251913#42313
7977599#42345
4240731#44032
22405526#45142
Oc1c2ccoc2cc2OC(=O)C=Cc12#156037

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.747; 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 · 22405494