Molecule card · MolClass #48080

7968816

7968816: 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: 7968816Mitochondrial Fusion · compound_name
MolClass ID: 48080
InChIKey: KPABNCNZBWNRSC-UHFFFAOYSA-N
Canonical SMILES: CCCN(CCC)CCCNC(=O)c3cc2C(=O)N(C)c1ccccc1c2n3(C)
Standard InChI: InChI=1S/C23H32N4O2/c1-5-13-27(14-6-2)15-9-12-24-22(28)20-16-18-21(25(20)3)17-10-7-8-11-19(17)26(4)23(18)29/h7-8,10-11,16H,5-6,9,12-15H2,1-4H3,(H,24,28)
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
7966828#41597
7968454#41759
7965461#44560
7965163#44561
7964963#45107
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.435; 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 · 7968816