Molecule card · MolClass #28264

26727296

26727296: 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: 26727296Antifungal Pump Inhibitors · compound_name
MolClass ID: 28264
InChIKey: IAGSCLYNFVGIIM-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)Oc2noc1cc(ccc12)Cl
Standard InChI: InChI=1S/C10H9ClN2O3/c1-13(2)10(14)15-9-7-4-3-6(11)5-8(7)16-12-9/h3-5H,1-2H3
Stored Murcko scaffold: n1oc2ccccc2c1

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.

LOPAC 01299#1165
Zonisamide#9243
ZINC27412764#23576
26727469#28700
17410541#28829
22414886#29073
22414027#36826
[Na+].[O-]S(=N)(=O)Cc1noc2ccccc12#154108

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 240.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.614; 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 · 26727296