Structure of molecule 30285

Molecule card · MolClass #30285

14741158

14741158: 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
14741158Antifungal Pump Inhibitors · compound_name
14741158Mitochondrial Fusion · compound_name
MolClass ID
30285
InChIKey
HNKMMWNZUCJYTD-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C3(C)(C(N=Nc1ccccc1Cl)=C(O)C(=O)N3(c2ccccc2))
Standard InChI
InChI=1S/C20H18ClN3O4/c1-3-28-19(27)20(2)17(23-22-15-12-8-7-11-14(15)21)16(25)18(26)24(20)13-9-5-4-6-10-13/h4-12,25H,3H2,1-2H3
Stored Murcko scaffold
N(=NC1=C[CH]N(c2ccccc2)C1)c3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
91.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.828 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.073
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 · 14741158

  • Mitochondrial Fusion

    Dataset #19 · 14741158