Molecule card · MolClass #47592

17513329

17513329: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17513329Mitochondrial Fusion · compound_name
MolClass ID: 47592
InChIKey: ODRSGVPAKCIRNW-MYGLTJDJSA-N
Canonical SMILES: Cc1ccc(cc1)N4C(=O)C5C2C=CC=NN2C(C(=O)c3ccc(cc3)OC(C)=O)C5(C4(=O))
Standard InChI: InChI=1S/C25H21N3O5/c1-14-5-9-17(10-6-14)27-24(31)20-19-4-3-13-26-28(19)22(21(20)25(27)32)23(30)16-7-11-18(12-8-16)33-15(2)29/h3-13,19-22H,1-2H3/t19-,20-,21-,22+/m0/s1
Stored Murcko scaffold: N1=CC=CC2N1C([CH]c3ccccc3)C4[CH]N([CH]C24)c5ccccc5

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.

17513373#46327
17513321#48615

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.606; 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 · 17513329