Structure of molecule 35454

Molecule card · MolClass #35454

3715717

3715717: 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
3715717Antifungal Pump Inhibitors · compound_name
MolClass ID
35454
InChIKey
FNOQTUBJNOCAFZ-UHFFFAOYSA-N
Canonical SMILES
CC(C)CCN1Cc2cc(cnc2(NC1(=O)))C(=O)c3cc(C)ccc3(O)
Standard InChI
InChI=1S/C20H23N3O3/c1-12(2)6-7-23-11-15-9-14(10-21-19(15)22-20(23)26)18(25)16-8-13(3)4-5-17(16)24/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H,21,22,26)
Stored Murcko scaffold
n1cc([CH]c2ccccc2)cc3c1N[CH][N]C3

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
82.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.416 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.094
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 · 3715717