Molecule card · MolClass #44173

4249332

4249332: 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: 4249332Mitochondrial Fusion · compound_name
MolClass ID: 44173
InChIKey: YJEAZBJOTRXRQX-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)CC(c1ccc(cc1)OC)n2cccc2
Standard InChI: InChI=1S/C18H24N2O2/c1-4-14(2)19-18(21)13-17(20-11-5-6-12-20)15-7-9-16(22-3)10-8-15/h5-12,14,17H,4,13H2,1-3H3,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)Cn2cccc2

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.

ZINC27063207#23820
24817967#27476
14729616#35322
24821258#39623
24818306#41058
14739991#42117
4251998#42189
24818159#42435
24817756#44244
4243587#44703
24820734#45402
24828263#45591
24821738#47897
S 01402#81218
S 14619#81308
S 14672#81309
CCCS(=O)(=O)c1c(C)c(C)n(Cc2ccccc2)c1N#154954

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.422; 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 · 4249332