Molecule card · MolClass #51008

17413310

17413310: 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: 17413310Mitochondrial Fusion · compound_name
MolClass ID: 51008
InChIKey: RQKSODDEIZWRRW-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cccc1[N+](=O)[O-])C(=O)NCCSCc2ccc(cc2Cl)Cl
Standard InChI: InChI=1S/C17H16Cl2N2O3S/c1-11-14(3-2-4-16(11)21(23)24)17(22)20-7-8-25-10-12-5-6-13(18)9-15(12)19/h2-6,9H,7-8,10H2,1H3,(H,20,22)
Stored Murcko scaffold: S(Cc1ccccc1)CCN[CH]c2ccccc2

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.

SEW 06562#80730
Clc1ccc(CSCCNC(=O)c2ccc(Cl)cc2)cc1#154919

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 97.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.27; 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 · 17413310