Structure of molecule 32746

Molecule card · MolClass #32746

26725176

26725176: 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
26725176Antifungal Pump Inhibitors · compound_name
MolClass ID
32746
InChIKey
MFZRVIZLFDIOQP-BPIPJCDFSA-N
Canonical SMILES
CC=CC=CC(=O)Nc1cccc(c1)C=3CC2(CC(C(N)=O)N(C2)C(=O)C=CCC)ON=3
Standard InChI
InChI=1S/C24H28N4O4/c1-3-5-7-11-21(29)26-18-10-8-9-17(13-18)19-14-24(32-27-19)15-20(23(25)31)28(16-24)22(30)12-6-4-2/h3,5-13,20H,4,14-16H2,1-2H3,(H2,25,31)(H,26,29)/b5-3-,11-7-,12-6+/t20-,24?/m0/s1
Stored Murcko scaffold
N=1OC2(C[N]CC2)CC1c3ccccc3

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
114.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.504 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.979
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 · 26725176