Structure of molecule 34978

Molecule card · MolClass #34978

17513028

17513028: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17513028Antifungal Pump Inhibitors · compound_name
MolClass ID
34978
InChIKey
YANMKHFBWUMBSI-ZXVVBBHZSA-N
Canonical SMILES
CCOC(O)=C4C(C)=Nc2c(c(N)c(C(=O)c1ccc(cc1)OC)s2)C4(c3ccc(cc3)C(=O)OC)
Standard InChI
InChI=1S/C27H26N2O6S/c1-5-35-27(32)19-14(2)29-25-21(20(19)15-6-8-17(9-7-15)26(31)34-4)22(28)24(36-25)23(30)16-10-12-18(33-3)13-11-16/h6-13,20,32H,5,28H2,1-4H3/b27-19+
Stored Murcko scaffold
N1=C[CH]C(c2ccccc2)c3cc(sc13)[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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
148.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
506.572 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.607
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 · 17513028