Molecule card · MolClass #32631

24817426

24817426: 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: 24817426Antifungal Pump Inhibitors · compound_name
MolClass ID: 32631
InChIKey: SAAHHEOMOHOCNQ-NTMALXAHSA-N
Canonical SMILES: CN(C)C=C2C(=O)ON=C2(c1ccccc1)
Standard InChI: InChI=1S/C12H12N2O2/c1-14(2)8-10-11(13-16-12(10)15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-
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
26659446#32783
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: 2; 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: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 216.236 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.75; 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 · 24817426