Molecule card · MolClass #28445

17387417

17387417: 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: 17387417Antifungal Pump Inhibitors · compound_name
MolClass ID: 28445
InChIKey: PBKDBLSEJSDHGZ-XYOKQWHBSA-N
Canonical SMILES: CCOC=C1C(=O)N(C)C(=O)c2cc(ccc12)OC
Standard InChI: InChI=1S/C14H15NO4/c1-4-19-8-12-10-6-5-9(18-3)7-11(10)13(16)15(2)14(12)17/h5-8H,4H2,1-3H3/b12-8+
Stored Murcko scaffold: n1ccc2ccccc2c1

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 00439#112
LOPAC 00436#530
LOPAC 00606#593
LOPAC 00438#752
Dimethisoquin hydrochloride#1879
119-65-3#4434
2596#11228
1257868#18400
C067-0095#24955
26665254#26212
26665134#27102
4243836#27848
85198288#29285
85198139#30046
842587#30386
26659215#30911
24814683#30959
4258343#31608
24824761#31750
17517209#33571

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.889; 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 · 17387417