Structure of molecule 30144

Molecule card · MolClass #30144

24792963

24792963: 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
24792963Antifungal Pump Inhibitors · compound_name
MolClass ID
30144
InChIKey
HLVLXSUDANAGOZ-UHFFFAOYSA-N
Canonical SMILES
CCCCn2nnc(NC(=O)c1ccc(cc1Cl)[N+](=O)[O-])n2
Standard InChI
InChI=1S/C12H13ClN6O3/c1-2-3-6-18-16-12(15-17-18)14-11(20)9-5-4-8(19(21)22)7-10(9)13/h4-5,7H,2-3,6H2,1H3,(H,14,16,20)
Stored Murcko scaffold
n1nc(n[nH]1)N[CH]c2ccccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
115.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.723 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.332
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 · 24792963