Molecule card · MolClass #40336

14740818

14740818: 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: 14740818Mitochondrial Fusion · compound_name
MolClass ID: 40336
InChIKey: BIBFLLLNJYZYLQ-UHFFFAOYSA-N
Canonical SMILES: CCCc1cc(n2c3ccccc3(nc2(c1(C#N))))SCC(=O)NC5=C(C)N(C)N(c4ccccc4)C5(=O)
Standard InChI: InChI=1S/C28H26N6O2S/c1-4-10-19-15-25(33-23-14-9-8-13-22(23)30-27(33)21(19)16-29)37-17-24(35)31-26-18(2)32(3)34(28(26)36)20-11-6-5-7-12-20/h5-9,11-15H,4,10,17H2,1-3H3,(H,31,35)
Stored Murcko scaffold: n1c2ccccc2n3c1cccc3SC[CH]NC4=CNN([CH]4)c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 119.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.838; 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 · 14740818