Structure of molecule 34068

Molecule card · MolClass #34068

22415316

22415316: 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
22415316Antifungal Pump Inhibitors · compound_name
MolClass ID
34068
InChIKey
KLGNNRWWNAHGJY-UFFVCSGVSA-N
Canonical SMILES
Cc5c(C=NN2C(=O)C3C1C=CC(C1)C3(C2(=O)))c4ccccc4n5(C)
Standard InChI
InChI=1S/C20H19N3O2/c1-11-15(14-5-3-4-6-16(14)22(11)2)10-21-23-19(24)17-12-7-8-13(9-12)18(17)20(23)25/h3-8,10,12-13,17-18H,9H2,1-2H3/b21-10+
Stored Murcko scaffold
N(=Cc1c[nH]c2ccccc12)N3[CH]C4C5C=CC(C5)C4[CH]3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
54.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.069
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22415316