Structure of molecule 34867

Molecule card · MolClass #34867

22408002

22408002: 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
22408002Antifungal Pump Inhibitors · compound_name
MolClass ID
34867
InChIKey
BKWQTARJNMLXOC-UHFFFAOYSA-N
Canonical SMILES
COc1cc2CCN(Cc2(cc1(OC)))c6nc(CN3CCOCC3)nc5c6(c4CCC(C)Cc4s5)
Standard InChI
InChI=1S/C27H34N4O3S/c1-17-4-5-20-23(12-17)35-27-25(20)26(28-24(29-27)16-30-8-10-34-11-9-30)31-7-6-18-13-21(32-2)22(33-3)14-19(18)15-31/h13-14,17H,4-12,15-16H2,1-3H3
Stored Murcko scaffold
n1c(nc(c2c1sc3c2CCCC3)N4Cc5ccccc5CC4)CN6CCOCC6

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
88.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
494.651 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.321
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22408002