Structure of molecule 34609

Molecule card · MolClass #34609

24824153

24824153: 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
24824153Antifungal Pump Inhibitors · compound_name
MolClass ID
34609
InChIKey
XTKVGYICXHOKJK-UHFFFAOYSA-N
Canonical SMILES
NC(=O)c3nc(nc2c3(nc(O)n2(c1ccc(c(c1)Cl)Cl)))c4ccco4
Standard InChI
InChI=1S/C16H9Cl2N5O3/c17-8-4-3-7(6-9(8)18)23-15-12(21-16(23)25)11(13(19)24)20-14(22-15)10-2-1-5-26-10/h1-6H,(H2,19,24)(H,21,25)
Stored Murcko scaffold
n1cc2ncn(c2nc1-c3occc3)-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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
120.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
390.181 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.657
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 · 24824153