Structure of molecule 32430

Molecule card · MolClass #32430

24826634

24826634: 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
24826634Antifungal Pump Inhibitors · compound_name
MolClass ID
32430
InChIKey
GFYXGKDVJJHMTA-UHFFFAOYSA-N
Canonical SMILES
CC=3C(=CN4C(=O)C=C(CN1CCN(CC1)c2ccccc2)N=C4(C=3Cl))Cl
Standard InChI
InChI=1S/C20H20Cl2N4O/c1-14-17(21)13-26-18(27)11-15(23-20(26)19(14)22)12-24-7-9-25(10-8-24)16-5-3-2-4-6-16/h2-6,11,13H,7-10,12H2,1H3
Stored Murcko scaffold
N1=C2C=CC=CN2[CH]C=C1CN3CCN(c4ccccc4)CC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
39.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.306 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.926
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 · 24826634