Molecule card · MolClass #41597

7966828

7966828: 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: 7966828Mitochondrial Fusion · compound_name
MolClass ID: 41597
InChIKey: IDQSLXPWVRGAEJ-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c3cc2C(=O)N(C)c1ccccc1c2n3(C)
Standard InChI: InChI=1S/C18H22N4O2/c1-20(2)10-9-19-17(23)15-11-13-16(21(15)3)12-7-5-6-8-14(12)22(4)18(13)24/h5-8,11H,9-10H2,1-4H3,(H,19,23)
Stored Murcko scaffold: n1cc2cc[nH]c2c3ccccc13

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.

49679824#28654
7966779#40494
7966449#41523
7968454#41759
7965461#44560
7965163#44561
7964963#45107
7968816#48080
24814570#48444

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.515; 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 · 7966828