Structure of molecule 31828

Molecule card · MolClass #31828

846612

846612: 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
846612Antifungal Pump Inhibitors · compound_name
846612Mitochondrial Fusion · compound_name
MolClass ID
31828
InChIKey
JXZLJZZZOZWQAJ-PKNBQFBNSA-N
Canonical SMILES
CC(=CCn3c(Nc1ccccc1)nc2c3(C(=O)N(C)C(=O)N2(C)))Cl
Standard InChI
InChI=1S/C17H18ClN5O2/c1-11(18)9-10-23-13-14(21(2)17(25)22(3)15(13)24)20-16(23)19-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20)/b11-9+
Stored Murcko scaffold
n1cnc2nc(Nc3ccccc3)[nH]c2c1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
70.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.811 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.726
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 846612

  • Mitochondrial Fusion

    Dataset #19 · 846612