Structure of molecule 30224

Molecule card · MolClass #30224

49668994

49668994: 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
49668994Antifungal Pump Inhibitors · compound_name
MolClass ID
30224
InChIKey
SIXOJQYJESSZHF-UHFFFAOYSA-N
Canonical SMILES
CC1CCc2cc(F)cc3C(O)=C(C(=O)NCCN(C)C)C(=O)N1c23
Standard InChI
InChI=1S/C18H22FN3O3/c1-10-4-5-11-8-12(19)9-13-15(11)22(10)18(25)14(16(13)23)17(24)20-6-7-21(2)3/h8-10,23H,4-7H2,1-3H3,(H,20,24)
Stored Murcko scaffold
c1cc2C=C[CH]N3c2c(c1)CCC3

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
72.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.592
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 · 49668994