Molecule card · MolClass #39049

17512077

17512077: 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: 17512077Mitochondrial Fusion · compound_name
MolClass ID: 39049
InChIKey: QTVOOJVFMCBOBI-PUGIJZQRSA-N
Canonical SMILES: Cc1ccc(cc1)C6=NOC7C2CC(C3C(=O)N(C(=O)C23)c5c(C#N)c4CCCCc4s5)C67
Standard InChI: InChI=1S/C26H23N3O3S/c1-12-6-8-13(9-7-12)22-21-15-10-16(23(21)32-28-22)20-19(15)24(30)29(25(20)31)26-17(11-27)14-4-2-3-5-18(14)33-26/h6-9,15-16,19-21,23H,2-5,10H2,1H3/t15-,16+,19+,20-,21+,23+/m0/s1
Stored Murcko scaffold: N=1OC2C(C1c3ccccc3)C4CC2C5[CH]N([CH]C54)c6sc7c(c6)CCCC7

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 111 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.046; 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 · 17512077