Molecule card · MolClass #48612

24707791

24707791: 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: 24707791Mitochondrial Fusion · compound_name
MolClass ID: 48612
InChIKey: KPAQUKFYZZPXPH-ILBGXUMGSA-N
Canonical SMILES: COc1ccccc1C4C(=NN(c2ccccc2)C4(C(=O)N3CCOC3(=O)))c5cccc(C)c5
Standard InChI: InChI=1S/C27H25N3O4/c1-18-9-8-10-19(17-18)24-23(21-13-6-7-14-22(21)33-2)25(26(31)29-15-16-34-27(29)32)30(28-24)20-11-4-3-5-12-20/h3-14,17,23,25H,15-16H2,1-2H3/t23-,25-/m1/s1
Stored Murcko scaffold: N1=C(c2ccccc2)C(c3ccccc3)C([CH]N4[CH]OCC4)N1c5ccccc5

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.

87334304#34115
24708147#47333
24708206#48601
24707990#48604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.866; 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 · 24707791