Structure of molecule 30335

Molecule card · MolClass #30335

24829360

24829360: 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
24829360Antifungal Pump Inhibitors · compound_name
MolClass ID
30335
InChIKey
QMTRFLIXQJTXKF-UHFFFAOYSA-O
Canonical SMILES
C=CC[n+]3c(csc3(NC2=C(C)N(C)N(c1ccccc1)C2(=O)))c4ccc(cc4Cl)Cl
Standard InChI
InChI=1S/C23H20Cl2N4OS/c1-4-12-28-20(18-11-10-16(24)13-19(18)25)14-31-23(28)26-21-15(2)27(3)29(22(21)30)17-8-6-5-7-9-17/h4-11,13-14H,1,12H2,2-3H3/p+1
Stored Murcko scaffold
s1cc([nH+]c1NC2=CNN([CH]2)c3ccccc3)-c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
67.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
472.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.594
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 · 24829360