Structure of molecule 33422

Molecule card · MolClass #33422

24800252

24800252: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24800252Antifungal Pump Inhibitors · compound_name
MolClass ID
33422
InChIKey
PTBIYQCGAVNMIS-UHFFFAOYSA-N
Canonical SMILES
CCN(CCn1cccn1)C(=O)CC3C(=O)NCCN3(Cc2cccc(OC)c2(OC))
Standard InChI
InChI=1S/C22H31N5O4/c1-4-25(13-14-27-11-6-9-24-27)20(28)15-18-22(29)23-10-12-26(18)16-17-7-5-8-19(30-2)21(17)31-3/h5-9,11,18H,4,10,12-16H2,1-3H3,(H,23,29)
Stored Murcko scaffold
n1cccn1CC[N][CH]CC2[CH]NCCN2Cc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
88.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.513 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.682
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 · 24800252