Structure of molecule 37093

Molecule card · MolClass #37093

4240999

4240999: 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
4240999Mitochondrial Fusion · compound_name
MolClass ID
37093
InChIKey
IRBGQOUNIAQKQW-GIJQJNRQSA-N
Canonical SMILES
CC3(C)(Oc2ccc1C=CC(=O)Oc1c2C(C=NCCO)=C3(O))
Standard InChI
InChI=1S/C17H17NO5/c1-17(2)16(21)11(9-18-7-8-19)14-12(23-17)5-3-10-4-6-13(20)22-15(10)14/h3-6,9,19,21H,7-8H2,1-2H3/b18-9+
Stored Murcko scaffold
O1[CH]C=Cc2ccc3OCC=Cc3c12

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
88.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.314
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 · 4240999