Molecule card · MolClass #17073

1984489

1984489: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4265180Mitochondrial Fusion · compound_name
MolClass ID: 17073
InChIKey: KVFXMYSTVLIWOY-UHFFFAOYSA-N
Canonical SMILES: NC(=O)CSc2nnnn2(CC(CC(=O)O)c1ccccc1)
Standard InChI: InChI=1S/C13H15N5O3S/c14-11(19)8-22-13-15-16-17-18(13)7-10(6-12(20)21)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,19)(H,20,21)
Stored Murcko scaffold: n1ncn(n1)CCc2ccccc2

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.

7968999#36954
14733618#38905
856985#40536

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.841; 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.

Auto-fluorescence Prediction
Dataset #13 · 1984489
Mitochondrial Fusion
Dataset #19 · 4265180