Structure of molecule 35346

Molecule card · MolClass #35346

14722683

14722683: 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
14722683Antifungal Pump Inhibitors · compound_name
14722683Mitochondrial Fusion · compound_name
MolClass ID
35346
InChIKey
CXJGRVNUWQTPBB-UHFFFAOYSA-N
Canonical SMILES
CC(NC2=C(C)N(C)N(c1ccccc1)C2(=O))c3ccccc3(O)
Standard InChI
InChI=1S/C19H21N3O2/c1-13(16-11-7-8-12-17(16)23)20-18-14(2)21(3)22(19(18)24)15-9-5-4-6-10-15/h4-13,20,23H,1-3H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C(=CN2)NCc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
55.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
323.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.551
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 · 14722683

  • Mitochondrial Fusion

    Dataset #19 · 14722683