Structure of molecule 32995

Molecule card · MolClass #32995

14744175

14744175: 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
14744175Antifungal Pump Inhibitors · compound_name
MolClass ID
32995
InChIKey
MDOMIBXXKMAANI-KEHSYAEPSA-N
Canonical SMILES
CN(C)N=CC=C2CCC(=Cc1ccc(F)c(F)c1)C2(=O)
Standard InChI
InChI=1S/C16H16F2N2O/c1-20(2)19-8-7-12-4-5-13(16(12)21)9-11-3-6-14(17)15(18)10-11/h3,6-10H,4-5H2,1-2H3/b12-7+,13-9+,19-8+
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH][CH]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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
32.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.308 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.472
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 · 14744175