Molecule card · MolClass #48444

24814570

24814570: 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: 24814570Mitochondrial Fusion · compound_name
MolClass ID: 48444
InChIKey: RJHKEYFLGOQPLG-UHFFFAOYSA-N
Canonical SMILES: CCCCN(CC)CCNC(=O)c3cc2c(O)nc1ccccc1c2n3(C)
Standard InChI: InChI=1S/C21H28N4O2/c1-4-6-12-25(5-2)13-11-22-21(27)18-14-16-19(24(18)3)15-9-7-8-10-17(15)23-20(16)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,27)(H,23,26)
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
7964963#45107
7968816#48080

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.948; 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 · 24814570