Molecule card · MolClass #32821

24805679

24805679: 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: 24805679Antifungal Pump Inhibitors · compound_name
MolClass ID: 32821
InChIKey: NIFGELXGXJWBEK-UHFFFAOYSA-N
Canonical SMILES: N=C(N)Nc1nc2cc(ccc2(o1))[N+](=O)[O-]
Standard InChI: InChI=1S/C8H7N5O3/c9-7(10)12-8-11-5-3-4(13(14)15)1-2-6(5)16-8/h1-3H,(H4,9,10,11,12)
Stored Murcko scaffold: n1coc2ccccc12

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.

Zoxazolamine#1753
2310-17-0#4371
59-49-4#4798
1912209#15844
1911089#16509
26669801#29091
26671028#32607
17410242#38727
17507447#46489
17431699#48440
14741368#48557
24802433#48755
CCCN(CCC)CN1C(=S)Oc2ccccc12#150984
Clc1ccc2ocnc2c1#154536

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 221.173 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.952; 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 · 24805679