Molecule card · MolClass #40862

17511028

17511028: 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: 17511028Mitochondrial Fusion · compound_name
MolClass ID: 40862
InChIKey: VCCUOIXZHXDHNI-UHFFFAOYSA-N
Canonical SMILES: Cc2cccc1c2(CC(C)(C)NC1(=C(C#N)C#N))
Standard InChI: InChI=1S/C15H15N3/c1-10-5-4-6-12-13(10)7-15(2,3)18-14(12)11(8-16)9-17/h4-6,18H,7H2,1-3H3
Stored Murcko scaffold: c1ccc2c(c1)[CH]NCC2

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.

14740318#29252
4250748#36749
22412376#36968
858684#38310
24818892#41390
7967394#42122
17507414#46164

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 59.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.789; 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 · 17511028