Structure of molecule 33705

Molecule card · MolClass #33705

24789773

24789773: 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
24789773Antifungal Pump Inhibitors · compound_name
MolClass ID
33705
InChIKey
OEDXRDCKAVHCBS-OBGWFSINSA-N
Canonical SMILES
C=C(C)C1CC=C(C)C(C1)=NNC(=O)c2ccccc2[N+](=O)[O-]
Standard InChI
InChI=1S/C17H19N3O3/c1-11(2)13-9-8-12(3)15(10-13)18-19-17(21)14-6-4-5-7-16(14)20(22)23/h4-8,13H,1,9-10H2,2-3H3,(H,19,21)/b18-15+
Stored Murcko scaffold
N(N[CH]c1ccccc1)=C2C=CCCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
84.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.924
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 · 24789773