Structure of molecule 43223

Molecule card · MolClass #43223

14730654

14730654: 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
14730654Mitochondrial Fusion · compound_name
MolClass ID
43223
InChIKey
TXHVOBLVZFFENM-UHFFFAOYSA-N
Canonical SMILES
Cc3cc4C(C)=CC(C)(C)N5C(=O)C2(C(C#N)=C(N)OC=1CC(C)(C)CC(=O)C=12)c(c3(C))c45
Standard InChI
InChI=1S/C27H29N3O3/c1-13-8-16-14(2)9-26(6,7)30-22(16)20(15(13)3)27(24(30)32)17(12-28)23(29)33-19-11-25(4,5)10-18(31)21(19)27/h8-9H,10-11,29H2,1-7H3
Stored Murcko scaffold
O1C=CC2([CH]N3c4c(cccc42)C=CC3)C=5[CH]CCCC15

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
96.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.538 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.037
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 · 14730654