Structure of molecule 25998

Molecule card · MolClass #25998

22403572

22403572: 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
22403572Antifungal Pump Inhibitors · compound_name
MolClass ID
25998
InChIKey
OPGNPYHYVUZBLT-UHFFFAOYSA-O
Canonical SMILES
CC=1c2ccccc2(CC[N+]=1(CC(=O)NC(C)(C)C))
Standard InChI
InChI=1S/C16H22N2O/c1-12-14-8-6-5-7-13(14)9-10-18(12)11-15(19)17-16(2,3)4/h5-8H,9-11H2,1-4H3/p+1
Stored Murcko scaffold
c1ccc2c(c1)C=[NH+]CC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
32.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
259.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.033
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 · 22403572