Molecule card · MolClass #39605

17407419

17407419: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17407419Mitochondrial Fusion · compound_name
MolClass ID: 39605
InChIKey: KMSALHUCZNBRKQ-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCc1cccs1)C35(CN(Cc2ccccc2)CC5(C(=NO3)c4cccc(c4)[N+](=O)[O-]))
Standard InChI: InChI=1S/C25H24N4O4S/c30-24(26-12-11-21-10-5-13-34-21)25-17-28(15-18-6-2-1-3-7-18)16-22(25)23(27-33-25)19-8-4-9-20(14-19)29(31)32/h1-10,13-14,22H,11-12,15-17H2,(H,26,30)
Stored Murcko scaffold: N=1OC2([CH]NCCc3sccc3)CN(Cc4ccccc4)CC2C1c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.364; 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 · 17407419