Molecule card · MolClass #43365

14728921

14728921: 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: 14728921Mitochondrial Fusion · compound_name
MolClass ID: 43365
InChIKey: RTAKADXOIXFYHR-KKUMJFAQSA-N
Canonical SMILES: CC(C)C1NC(=O)c2cc(cc(c2(NCCCC(NC(=O)C(CO)NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H27IN6O7/c1-9(2)15-20(32)25-14(8-28)19(31)24-13(17(22)29)4-3-5-23-16-11(18(30)26-15)6-10(27(33)34)7-12(16)21/h6-7,9,13-15,23,28H,3-5,8H2,1-2H3,(H2,22,29)(H,24,31)(H,25,32)(H,26,30)/t13-,14-,15-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCCN[CH]CN[CH]CN[CH]c2c1

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.

14728908#31942
14728847#38555
14728922#39311
14728806#40296
14728774#40954
14728931#41215
14728961#44757

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.931; 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 · 14728921