Molecule card · MolClass #40441

17510204

17510204: 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: 17510204Mitochondrial Fusion · compound_name
MolClass ID: 40441
InChIKey: RKVJZTAGYSHSBP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)NN2C(=O)c3ccccc3(NC2(c1ccccc1))
Standard InChI: InChI=1S/C17H17N3O3/c1-2-23-17(22)19-20-15(12-8-4-3-5-9-12)18-14-11-7-6-10-13(14)16(20)21/h3-11,15,18H,2H2,1H3,(H,19,22)
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3ccccc3

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.

1404862#17680
4249489#30167
17511211#32744
17511219#39694
4250288#44534
24783008#45044
24813074#46870
17510203#46958
24804637#47876
24822865#48779

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.608; 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 · 17510204