Structure of molecule 32897

Molecule card · MolClass #32897

49667028

49667028: 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
49667028Antifungal Pump Inhibitors · compound_name
MolClass ID
32897
InChIKey
PEXLYQVGQPVJBO-UHFFFAOYSA-N
Canonical SMILES
CCOP(=O)(OCC)c1cccc(c1(O))P(=O)(c2ccccc2)c3ccccc3
Standard InChI
InChI=1S/C22H24O5P2/c1-3-26-29(25,27-4-2)21-17-11-16-20(22(21)23)28(24,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-17,23H,3-4H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)P(c2ccccc2)c3ccccc3

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
5
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
92.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.612
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 · 49667028