Structure of molecule 33512

Molecule card · MolClass #33512

14735998

14735998: 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
14735998Antifungal Pump Inhibitors · compound_name
MolClass ID
33512
InChIKey
AGFYVJCJRQPJIS-UHFFFAOYSA-N
Canonical SMILES
CC(C)=CC1C=C(C)C(C)C2C(=O)NNC(=O)C12
Standard InChI
InChI=1S/C14H20N2O2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(18)16-15-13(11)17/h5-6,9-12H,1-4H3,(H,15,17)(H,16,18)
Stored Murcko scaffold
C1=CCC2[CH]NN[CH]C2C1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
58.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.733
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14735998