Molecule card · MolClass #38659

7969505

7969505: 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: 7969505Mitochondrial Fusion · compound_name
MolClass ID: 38659
InChIKey: VJUCWKIVLUGIJF-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)c2cc1C(=O)N3C=CC=CC3(=Nc1s2)
Standard InChI: InChI=1S/C15H15N3O2S/c1-3-17(4-2)15(20)11-9-10-13(21-11)16-12-7-5-6-8-18(12)14(10)19/h5-9H,3-4H2,1-2H3
Stored Murcko scaffold: N=1c2sccc2[CH]N3C=CC=CC13

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.

22405831#41590
CC(C)NC(=O)C1=CC=CN2C(=O)c3c(C)c(C)sc3N=C21#151597
CCCCNC(=O)c1sc2N=C3N(C=CC=C3C)C(=O)c2c1#151606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.93; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7969505