Structure of molecule 30289

Molecule card · MolClass #30289

24796087

24796087: 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
24796087Antifungal Pump Inhibitors · compound_name
MolClass ID
30289
InChIKey
BPYATQKIMLKCMF-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c3c(N)c2c1CC(OCc1c(nc2s3)N4CCOCC4)C(C)C
Standard InChI
InChI=1S/C20H27N3O4S/c1-4-26-20(24)17-16(21)15-12-9-14(11(2)3)27-10-13(12)18(22-19(15)28-17)23-5-7-25-8-6-23/h11,14H,4-10,21H2,1-3H3
Stored Murcko scaffold
n1c2sccc2c3c(c1N4CCOCC4)COCC3

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
7
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
115.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
405.513 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.881
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 · 24796087