Structure of molecule 32411

Molecule card · MolClass #32411

24799002

24799002: 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
24799002Antifungal Pump Inhibitors · compound_name
MolClass ID
32411
InChIKey
MRSSBHPUYISDJZ-UHFFFAOYSA-N
Canonical SMILES
O=C(CCn1cnnn1)N2CCCC(C2)C(=O)c3cccc(c3)C(F)(F)F
Standard InChI
InChI=1S/C17H18F3N5O2/c18-17(19,20)14-5-1-3-12(9-14)16(27)13-4-2-7-24(10-13)15(26)6-8-25-11-21-22-23-25/h1,3,5,9,11,13H,2,4,6-8,10H2
Stored Murcko scaffold
n1ncn(n1)CC[CH]N2CCCC([CH]c3ccccc3)C2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
80.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.502
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 · 24799002