Molecule card · MolClass #51048

17411860

17411860: 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: 17411860Mitochondrial Fusion · compound_name
MolClass ID: 51048
InChIKey: NBCFSEOTQRYTSM-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(NC(NCCC(c1ccccc1)c2ccccc2)=S)
Standard InChI: InChI=1S/C23H24N2S/c1-18-10-8-9-15-22(18)25-23(26)24-17-16-21(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15,21H,16-17H2,1H3,(H2,24,25,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCCC(c2ccccc2)c3ccccc3

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.

22403755#50191
17433289#50774
17413349#50951
17412229#51016
17412511#51044
17411856#51046
17412296#52544
17413362#52546
17415415#52548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.633; 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 · 17411860