Molecule card · MolClass #40512

24809906

24809906: 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: 24809906Mitochondrial Fusion · compound_name
MolClass ID: 40512
InChIKey: HVFJCTZJWXDMNJ-UHFFFAOYSA-N
Canonical SMILES: CCCc1ncc(n1(C))C(O)(c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C20H22N2O/c1-3-10-19-21-15-18(22(19)2)20(23,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-15,23H,3,10H2,1-2H3
Stored Murcko scaffold: n1c[nH]c(c1)C(c2ccccc2)c3ccccc3

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.

22413781#32830
CC(C)c1ncc(n1C)C(O)(c1ccccc1)c1ccccc1#152618

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 38.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.065; 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 · 24809906