Molecule card · MolClass #40860

848287

848287: 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: 848287Mitochondrial Fusion · compound_name
MolClass ID: 40860
InChIKey: BBNRPFXNYBFATO-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC1CCC(C1)(C(=O)O)c2ccccc2
Standard InChI: InChI=1S/C14H17NO3/c1-10(16)15-12-7-8-14(9-12,13(17)18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,16)(H,17,18)
Stored Murcko scaffold: c1ccc(cc1)C2CCCC2

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 00348#267
Penbutolol sulfate#2006
Nitrocaramiphen hydrochloride#2040
81542-82-7#4440
CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#153756
Cl.[O-][N+](=O)c1ccc(cc1)C1(CCCC1)C(=O)OCCN(CC)CC#155170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.928; 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 · 848287