Structure of molecule 35204

Molecule card · MolClass #35204

17401167

17401167: 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
17401167Antifungal Pump Inhibitors · compound_name
MolClass ID
35204
InChIKey
YNPHMVQAAKOGKZ-UHFFFAOYSA-N
Canonical SMILES
CC(C)c1ccc(cc1)c5nc(N3C(=O)C4C2CCC(C2(=C(C)C))C4(C3(=O)))sc5(C)
Standard InChI
InChI=1S/C25H28N2O2S/c1-12(2)15-6-8-16(9-7-15)22-14(5)30-25(26-22)27-23(28)20-17-10-11-18(19(17)13(3)4)21(20)24(27)29/h6-9,12,17-18,20-21H,10-11H2,1-5H3
Stored Murcko scaffold
n1c(scc1-c2ccccc2)N3[CH]C4C5[CH]C(CC5)C4[CH]3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
78.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.569 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.49
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 · 17401167