Structure of molecule 30325

Molecule card · MolClass #30325

17407986

17407986: 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
17407986Antifungal Pump Inhibitors · compound_name
MolClass ID
30325
InChIKey
QROADHTZRPBNDQ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C(=O)C[n+]2ccc4c(c2)nc(c3ccc(cc3(OC))OC)n4(C)
Standard InChI
InChI=1S/C24H24N3O4/c1-26-21-11-12-27(15-22(28)16-5-7-17(29-2)8-6-16)14-20(21)25-24(26)19-10-9-18(30-3)13-23(19)31-4/h5-14H,15H2,1-4H3/q+1
Stored Murcko scaffold
n1c2c[n+](ccc2[nH]c1-c3ccccc3)C[CH]c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
66.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
418.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.888
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 · 17407986