Structure of molecule 29614

Molecule card · MolClass #29614

24813664

24813664: 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
24813664Antifungal Pump Inhibitors · compound_name
MolClass ID
29614
InChIKey
GHDDGGYPMOXAHS-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C1CCN(CC1)C=2C(=O)C(=O)C=2(NCCC(C)C)
Standard InChI
InChI=1S/C17H26N2O4/c1-4-23-17(22)12-6-9-19(10-7-12)14-13(15(20)16(14)21)18-8-5-11(2)3/h11-12,18H,4-10H2,1-3H3
Stored Murcko scaffold
[CH]1C=C([CH]1)N2CCCCC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
75.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
322.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.072
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 · 24813664