Molecule card · MolClass #44261

4260429

4260429: 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: 4260429Mitochondrial Fusion · compound_name
MolClass ID: 44261
InChIKey: DEEPBDWDIJZBHA-UHFFFAOYSA-N
Canonical SMILES: CC2=C(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)N(c1ccccc1)N2(C)
Standard InChI: InChI=1S/C16H15F6N3O3/c1-9-12(13(27)25(24(9)2)10-6-4-3-5-7-10)23-11(26)8-14(28,15(17,18)19)16(20,21)22/h3-7,28H,8H2,1-2H3,(H,23,26)
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.76; 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 · 4260429