Molecule card · MolClass #44779

24829710

24829710: 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: 24829710Mitochondrial Fusion · compound_name
MolClass ID: 44779
InChIKey: LCHJWVNCYPPWPC-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN(C2=C(N)N(Cc1ccccc1)C(=O)NC2(=O))C(NC(=O)C3CCCCC3)=S
Standard InChI: InChI=1S/C24H33N5O3S/c1-16(2)13-14-28(24(33)27-21(30)18-11-7-4-8-12-18)19-20(25)29(23(32)26-22(19)31)15-17-9-5-3-6-10-17/h3,5-6,9-10,16,18H,4,7-8,11-15,25H2,1-2H3,(H,26,31,32)(H,27,30,33)
Stored Murcko scaffold: [N]([CH]N[CH]C1CCCCC1)C=2[CH]N[CH]N(C2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.588; 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 · 24829710