Molecule card · MolClass #40580

14721700

14721700: 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: 14721700Mitochondrial Fusion · compound_name
MolClass ID: 40580
InChIKey: WNZNCZMJONTKTP-UHFFFAOYSA-N
Canonical SMILES: CC=3C=CC4=NC(=O)CC(C)(C(=O)N(CC(=O)NC1CCCC1)c2ccccc2(C))N4(C=3)
Standard InChI: InChI=1S/C25H30N4O3/c1-17-12-13-21-27-22(30)14-25(3,29(21)15-17)24(32)28(20-11-7-4-8-18(20)2)16-23(31)26-19-9-5-6-10-19/h4,7-8,11-13,15,19H,5-6,9-10,14,16H2,1-3H3,(H,26,31)
Stored Murcko scaffold: N=1[CH]CC([CH]N(c2ccccc2)C[CH]NC3CCCC3)N4C=CC=CC14

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.

24779103#32848
24808018#43241
14721759#47707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.701; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14721700