Molecule card · MolClass #45176

7970854

7970854: 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: 7970854Mitochondrial Fusion · compound_name
MolClass ID: 45176
InChIKey: QSFMLTRNMJEJIR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(c3c(O)n2ncnc2s3)N4CC(C)CC(C)C4
Standard InChI: InChI=1S/C19H24N4OS/c1-12-4-6-15(7-5-12)16(22-9-13(2)8-14(3)10-22)17-18(24)23-19(25-17)20-11-21-23/h4-7,11,13-14,16,24H,8-10H2,1-3H3
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)N4CCCCC4

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.

2069216#14952
4244977#39701
4244874#42968
7971737#45375
7971622#47176
7971469#48713

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.395; 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 · 7970854