Molecule card · MolClass #28829

17410541

17410541: 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: 17410541Antifungal Pump Inhibitors · compound_name
MolClass ID: 28829
InChIKey: NTUDNLUTHZWQHO-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)c2noc1cc(ccc12)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H11N3O4/c1-6(2)12-11(15)10-8-4-3-7(14(16)17)5-9(8)18-13-10/h3-6H,1-2H3,(H,12,15)
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
26727296#28264
26727469#28700
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.223 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.198; 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 · 17410541