Structure of molecule 27741

Molecule card · MolClass #27741

24812571

24812571: 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
24812571Antifungal Pump Inhibitors · compound_name
MolClass ID
27741
InChIKey
DKKABQRYJMNJIB-UHFFFAOYSA-N
Canonical SMILES
O=C3N4CCCN4(C(c1cccnc1)N3(c2ccc(cc2)Cl))
Standard InChI
InChI=1S/C16H15ClN4O/c17-13-4-6-14(7-5-13)21-15(12-3-1-8-18-11-12)19-9-2-10-20(19)16(21)22/h1,3-8,11,15H,2,9-10H2
Stored Murcko scaffold
n1cccc(c1)C2N([CH]N3N2CCC3)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
5
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
39.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.77 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.991
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 · 24812571