Molecule card · MolClass #33599

14732087

14732087: 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: 14732087Antifungal Pump Inhibitors · compound_name
MolClass ID: 33599
InChIKey: YOAFNHKPLVJVIC-UHFFFAOYSA-N
Canonical SMILES: CCCC(CCC)C(=O)Nc1cnc(O)nc1(O)
Standard InChI: InChI=1S/C12H19N3O3/c1-3-5-8(6-4-2)10(16)14-9-7-13-12(18)15-11(9)17/h7-8H,3-6H2,1-2H3,(H,14,16)(H2,13,15,17,18)
Stored Murcko scaffold: n1cnccc1

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 01345#370
LOPAC 01098#750
636-26-0#2519
133762-82-0#2661
7627-38-5#3617
962-58-3#3718
56-04-2#3989
333-41-5#4609
66-75-1#4993
65-86-1#5787
1193-24-4#5851
133762-86-4#6048
3764-01-0#6272
133762-84-2#6532
41840-28-2#6807
56-05-3#7081
1023644#11615
1026338#11622
1037664#11987
1917431#12998

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.878; 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 · 14732087