Structure of molecule 28573

Molecule card · MolClass #28573

24810948

24810948: 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
24810948Antifungal Pump Inhibitors · compound_name
MolClass ID
28573
InChIKey
SOURRMNAILDJJO-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(CC(=O)C=4C=C(C(=O)NNc1ccccc1)C(=O)N(c2ccccc2)C=4(C3))
Standard InChI
InChI=1S/C24H23N3O3/c1-24(2)14-20-18(21(28)15-24)13-19(22(29)26-25-16-9-5-3-6-10-16)23(30)27(20)17-11-7-4-8-12-17/h3-13,25H,14-15H2,1-2H3,(H,26,29)
Stored Murcko scaffold
c1ccc(cc1)NN[CH]C2=CC=3[CH]CCCC3N([CH]2)c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
78.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.242
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 · 24810948