Structure of molecule 34254

Molecule card · MolClass #34254

49734520

49734520: 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
49734520Antifungal Pump Inhibitors · compound_name
MolClass ID
34254
InChIKey
NDNNGUAGYSRLGM-UHFFFAOYSA-N
Canonical SMILES
Cc3nc(c4c(C)c(C(=O)N1CCN(CC1)c2ccc(F)cc2)sc4(n3))N5CCN(CC5)c6ccccn6
Standard InChI
InChI=1S/C28H30FN7OS/c1-19-24-26(35-15-13-34(14-16-35)23-5-3-4-10-30-23)31-20(2)32-27(24)38-25(19)28(37)36-17-11-33(12-18-36)22-8-6-21(29)7-9-22/h3-10H,11-18H2,1-2H3
Stored Murcko scaffold
n1cnc(c2cc(sc12)[CH]N3CCN(c4ccccc4)CC3)N5CCN(c6ncccc6)CC5

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
96.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
531.65 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.817
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 · 49734520