Molecule card · MolClass #47683

24791769

24791769: 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: 24791769Mitochondrial Fusion · compound_name
MolClass ID: 47683
InChIKey: GASKQNWQRLWRHG-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C5Nc3ccc2ncccc2c3C=4CCCC(=O)C=45
Standard InChI: InChI=1S/C25H24N2O4/c1-29-20-12-14(13-21(30-2)25(20)31-3)24-23-16(6-4-8-19(23)28)22-15-7-5-11-26-17(15)9-10-18(22)27-24/h5,7,9-13,24,27H,4,6,8H2,1-3H3
Stored Murcko scaffold: n1cccc2c1ccc3NC(c4ccccc4)C=5[CH]CCCC5c32

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.

1356818#12968
1526252#12983
1125849#13003
1184058#13019
1788896#16378
24786861#39403
852942#40129
14722454#41998
COC(=O)c1ccc(cc1)C1Nc2ccc3ncccc3c2C2CCCC(=O)C1=2#153449

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.815; 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 · 24791769