Molecule card · MolClass #42257

14730563

14730563: 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: 14730563Mitochondrial Fusion · compound_name
MolClass ID: 42257
InChIKey: RDYDBCPYYQVGCV-ACCUITESSA-N
Canonical SMILES: CCOC(=O)C1=C(C)N=C(C)C(C1(C))=C(O)OCC
Standard InChI: InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,16H,6-7H2,1-5H3/b13-11+
Stored Murcko scaffold: N=1C=CC[CH]C1

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.

4260986#30738
7976070#42429
24839619#43417
16953758#48589

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.935; 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 · 14730563