Molecule card · MolClass #44516

17513894

17513894: 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: 17513894Mitochondrial Fusion · compound_name
MolClass ID: 44516
InChIKey: DGSVTXSYFBPGKR-UHFFFAOYSA-N
Canonical SMILES: CCC(NN1CCN(C)CC1)=C2C(=O)NC(=O)NC2(=O)
Standard InChI: InChI=1S/C12H19N5O3/c1-3-8(15-17-6-4-16(2)5-7-17)9-10(18)13-12(20)14-11(9)19/h15H,3-7H2,1-2H3,(H2,13,14,18,19,20)
Stored Murcko scaffold: [CH]1N[CH]C([CH]N1)=CNN2CCNCC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.271; 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 · 17513894