Molecule card · MolClass #45107

7964963

7964963: 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: 7964963Mitochondrial Fusion · compound_name
MolClass ID: 45107
InChIKey: GLVOAMYFNPKTDR-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCCNC(=O)c3cc2C(=O)N(C)c1ccccc1c2n3(C)
Standard InChI: InChI=1S/C21H28N4O2/c1-5-25(6-2)13-9-12-22-20(26)18-14-16-19(23(18)3)15-10-7-8-11-17(15)24(4)21(16)27/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26)
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
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.719; 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 · 7964963