Molecule card · MolClass #45109

24780444

24780444: 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: 24780444Mitochondrial Fusion · compound_name
MolClass ID: 45109
InChIKey: OUTODQSSWVJHSQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)NC(NC2=C(C)N(C)N(c1ccccc1)C2(=O))C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C18H23Cl3N4O2/c1-11(2)10-14(26)22-17(18(19,20)21)23-15-12(3)24(4)25(16(15)27)13-8-6-5-7-9-13/h5-9,11,17,23H,10H2,1-4H3,(H,22,26)
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
856543#38240
14723299#39239
3713732#39960
24829948#40639
14727000#44058

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.76 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.99; 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 · 24780444