Molecule card · MolClass #12779

1214810

1214810: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17432527Mitochondrial Fusion · compound_name
MolClass ID: 12779
InChIKey: VMUVDUDGAFYJFR-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)SCCC2CCC(C)NC2
Standard InChI: InChI=1S/C17H21NS/c1-13(2)16-6-8-17(9-7-16)19-11-10-15-5-4-14(3)18-12-15/h4-9,12-13H,10-11H2,1-3H3
Stored Murcko scaffold: n1cccc(c1)CCSc2ccccc2

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.

1301683#11330
1736700#12593
1540532#13417
1206220#13552

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.335; 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.

Xenopus Actin Polymerization
Dataset #12 · 1214810
Mitochondrial Fusion
Dataset #19 · 17432527