Structure of molecule 34535

Molecule card · MolClass #34535

26669686

26669686: 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
26669686Antifungal Pump Inhibitors · compound_name
MolClass ID
34535
InChIKey
MEXGMLWAANLVSU-IBGZPJMESA-N
Canonical SMILES
NC3=NCC(Cc1ccccc1)N3(CCCCC2CCCCC2)
Standard InChI
InChI=1S/C20H31N3/c21-20-22-16-19(15-18-12-5-2-6-13-18)23(20)14-8-7-11-17-9-3-1-4-10-17/h2,5-6,12-13,17,19H,1,3-4,7-11,14-16H2,(H2,21,22)/t19-/m0/s1
Stored Murcko scaffold
N1=CN(CCCCC2CCCCC2)C(C1)Cc3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
41.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.481 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.36
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 · 26669686