Structure of molecule 40736

Molecule card · MolClass #40736

863975

863975: 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
863975Mitochondrial Fusion · compound_name
MolClass ID
40736
InChIKey
HSCWGSTVJAMWGR-KORDQABASA-N
Canonical SMILES
CC(C)(C)C(=O)C4C3C(=O)N(c1ccc2OCCOc2(c1))C(=O)C3C5c6ccccc6(C=CN45)
Standard InChI
InChI=1S/C27H26N2O5/c1-27(2,3)24(30)23-21-20(22-17-7-5-4-6-15(17)10-11-28(22)23)25(31)29(26(21)32)16-8-9-18-19(14-16)34-13-12-33-18/h4-11,14,20-23H,12-13H2,1-3H3/t20-,21+,22?,23-/m0/s1
Stored Murcko scaffold
O1c2ccc(cc2OCC1)N3[CH]C4CN5C=Cc6ccccc6C5C4[CH]3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
76.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
458.507 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.633
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 · 863975