Molecule card · MolClass #16728

3030005

3030005: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14731317Mitochondrial Fusion · compound_name
MolClass ID: 16728
InChIKey: IOZDANKKISHPMB-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)CSC4=Nc1ccccc1C3=NC(c2ccccc2)C(=O)N34)C5CCCCC5
Standard InChI: InChI=1S/C25H26N4O2S/c1-28(18-12-6-3-7-13-18)21(30)16-32-25-26-20-15-9-8-14-19(20)23-27-22(24(31)29(23)25)17-10-4-2-5-11-17/h2,4-5,8-11,14-15,18,22H,3,6-7,12-13,16H2,1H3
Stored Murcko scaffold: [N]([CH]CSC1=Nc2ccccc2C3=NC([CH]N13)c4ccccc4)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.024; 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.

Auto-fluorescence Prediction
Dataset #13 · 3030005
Mitochondrial Fusion
Dataset #19 · 14731317