Molecule card · MolClass #38180

14719311

14719311: 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: 14719311Mitochondrial Fusion · compound_name
MolClass ID: 38180
InChIKey: VZFRNCSOCOPNDB-AOKDLOFSSA-N
Canonical SMILES: CC(C=CC=C(C)C1CNC(C(=O)O)C1(CC(=O)O))C(=O)O
Standard InChI: InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
Stored Murcko scaffold: N1CCCC1

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.

LOPAC 00823#320
LOPAC 00365#328
LOPAC 00371#594
4399-80-8#2979
NOCAS_M153#3002
56222-35-6#3066
123-75-1#3133
173106-65-5#5352
2154-68-9#6632
930-55-2#8459
24867492#9375
11953777#9496
10255#9691
HMDB00725#23956
HMDB02113#24040
HMDB05764#24164
24809030#39565
24806070#39653
7975283#40608
17505070#41527

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.002; 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 · 14719311