Molecule card · MolClass #38240

856543

856543: 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: 856543Mitochondrial Fusion · compound_name
MolClass ID: 38240
InChIKey: VEGMBRXZBCHKEC-MNDPQUGUSA-N
Canonical SMILES: CCN(CC)P(=O)(C(=CNC2=C(C)N(C)N(c1ccccc1)C2(=O))Cl)N(CC)CC
Standard InChI: InChI=1S/C21H33ClN5O2P/c1-7-25(8-2)30(29,26(9-3)10-4)19(22)16-23-20-17(5)24(6)27(21(20)28)18-14-12-11-13-15-18/h11-16,23H,7-10H2,1-6H3/b19-16-
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C=CN2

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.

aminopyrine#1227
antipyrine#1229
Ampyrone#1315
Antipyrine, 4-hydroxy#1454
Dipyrone#1798
Isopyrin hydrochloride#1809
885-11-0#3315
5907-38-0#3588
479-92-5#5235
HMDB06240#24185
8004-9336#24551
24836703#36518
24826937#37447
24826793#37555
24827048#37590
14723299#39239
3713732#39960
24829948#40639
14727000#44058
4260429#44261

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.947 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.932; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 856543