Molecule card · MolClass #50633

17506508

17506508: 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: 17506508Mitochondrial Fusion · compound_name
MolClass ID: 50633
InChIKey: LMQPYILNMKOMTB-UHFFFAOYSA-N
Canonical SMILES: O=C3c4ccccc4(C(=O)N3(CCCCN(C(=O)c1cc(ccc1Cl)[N+](=O)[O-])c2ccc(cc2)Cl))
Standard InChI: InChI=1S/C25H19Cl2N3O5/c26-16-7-9-17(10-8-16)28(25(33)21-15-18(30(34)35)11-12-22(21)27)13-3-4-14-29-23(31)19-5-1-2-6-20(19)24(29)32/h1-2,5-12,15H,3-4,13-14H2
Stored Murcko scaffold: c1ccc(cc1)[CH]N(c2ccccc2)CCCCn3cc4ccccc4c3

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.

No other molecules currently have this stored scaffold.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.911; 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 · 17506508