Structure of molecule 34627

Molecule card · MolClass #34627

24816287

24816287: 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
24816287Antifungal Pump Inhibitors · compound_name
MolClass ID
34627
InChIKey
OQRUBFMHLUDBBU-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc2c(nc(N(CCCN(C)C)C(=O)c1ccc(Br)s1)s2)c3(C)
Standard InChI
InChI=1S/C19H22BrN3OS2/c1-12-6-7-14-17(13(12)2)21-19(26-14)23(11-5-10-22(3)4)18(24)15-8-9-16(20)25-15/h6-9H,5,10-11H2,1-4H3
Stored Murcko scaffold
[N]([CH]c1sccc1)c2nc3ccccc3s2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
92.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
452.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.403
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 · 24816287