Structure of molecule 29859

Molecule card · MolClass #29859

26669516

26669516: 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
26669516Antifungal Pump Inhibitors · compound_name
MolClass ID
29859
InChIKey
JRBXNCWJGKFUMH-MKMNVTDBSA-N
Canonical SMILES
CC2(C)(C1CCC(C1)C2(CC=NNC(N)=S))
Standard InChI
InChI=1S/C12H21N3S/c1-12(2)9-4-3-8(7-9)10(12)5-6-14-15-11(13)16/h6,8-10H,3-5,7H2,1-2H3,(H3,13,15,16)/b14-6+
Stored Murcko scaffold
C1CC2CCC1C2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
82.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
239.382 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.869
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 · 26669516