Structure of molecule 34970

Molecule card · MolClass #34970

17514948

17514948: 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
17514948Antifungal Pump Inhibitors · compound_name
MolClass ID
34970
InChIKey
HRGQMQVNCIJPFD-UHFFFAOYSA-N
Canonical SMILES
O=C(CN2c3ccccc3(C(=O)c1ccccc12))Nc4ccccc4(F)
Standard InChI
InChI=1S/C21H15FN2O2/c22-16-9-3-4-10-17(16)23-20(25)13-24-18-11-5-1-7-14(18)21(26)15-8-2-6-12-19(15)24/h1-12H,13H2,(H,23,25)
Stored Murcko scaffold
c1ccc(cc1)N[CH]CN2c3ccccc3[CH]c4ccccc42

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
4
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
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.355 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.348
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 · 17514948