Molecule card · MolClass #32783

26659446

26659446: 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: 26659446Antifungal Pump Inhibitors · compound_name
MolClass ID: 32783
InChIKey: CYWOQMBDVZMPPE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2noc(N=O)c2(NO)
Standard InChI: InChI=1S/C10H9N3O3/c1-6-2-4-7(5-3-6)8-9(11-14)10(12-15)16-13-8/h2-5,11,14H,1H3
Stored Murcko scaffold: n1occc1-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.

1953726#18027
24817426#32631
22404704#34911
4241238#41982
24817421#43838
14738006#46274
4249733#46300
24821709#47320
17406615#51154
CD 05753#80386
RF 00040#80595
CCN(CC)CCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154394
Cc1onc(c1C(=O)OCC(F)(F)F)c1c(Cl)cccc1Cl#154411

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 87.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.197 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.819; 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 · 26659446