Molecule card · MolClass #37601

24785797

24785797: 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: 24785797Mitochondrial Fusion · compound_name
MolClass ID: 37601
InChIKey: URVYBZGTMHMECH-UHFFFAOYSA-N
Canonical SMILES: CC3=C(NC(=O)CCCn1nc(c(c1(C))Cl)[N+](=O)[O-])C(=O)N(c2ccccc2)N3(C)
Standard InChI: InChI=1S/C19H21ClN6O4/c1-12-16(20)18(26(29)30)22-24(12)11-7-10-15(27)21-17-13(2)23(3)25(19(17)28)14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,21,27)
Stored Murcko scaffold: n1cccn1CCC[CH]NC2=CNN([CH]2)c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.862 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.934; 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 · 24785797