Structure of molecule 32457

Molecule card · MolClass #32457

17516273

17516273: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17516273Antifungal Pump Inhibitors · compound_name
17516273Mitochondrial Fusion · compound_name
MolClass ID
32457
InChIKey
DKYLTOKWBBWLJB-UHFFFAOYSA-N
Canonical SMILES
CC(C)N2c1ccccc1C(O)(C2(=O))c3c(C)nn(c3(N))c4ccccc4
Standard InChI
InChI=1S/C21H22N4O2/c1-13(2)24-17-12-8-7-11-16(17)21(27,20(24)26)18-14(3)23-25(19(18)22)15-9-5-4-6-10-15/h4-13,27H,22H2,1-3H3
Stored Murcko scaffold
[N]1[CH]C(c2cnn(c2)-c3ccccc3)c4ccccc14

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.426 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.165
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 · 17516273

  • Mitochondrial Fusion

    Dataset #19 · 17516273