Structure of molecule 29553

Molecule card · MolClass #29553

14732180

14732180: 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
14732180Antifungal Pump Inhibitors · compound_name
MolClass ID
29553
InChIKey
ZNDPSOIYDVBGPV-UHFFFAOYSA-N
Canonical SMILES
CC(C)CCNc2nc(c1ccco1)c3CCCCc3(c2(C#N))
Standard InChI
InChI=1S/C19H23N3O/c1-13(2)9-10-21-19-16(12-20)14-6-3-4-7-15(14)18(22-19)17-8-5-11-23-17/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3,(H,21,22)
Stored Murcko scaffold
n1ccc2c(c1-c3occc3)CCCC2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
61.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.705
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 · 14732180