Molecule card · MolClass #28379

47199039

47199039: 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: 47199039Antifungal Pump Inhibitors · compound_name
MolClass ID: 28379
InChIKey: HORGEIAHACNFBG-UHFFFAOYSA-N
Canonical SMILES: NCC(=O)NNC(=O)OCC2c3ccccc3(c1ccccc12)
Standard InChI: InChI=1S/C17H17N3O3/c18-9-16(21)19-20-17(22)23-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10,18H2,(H,19,21)(H,20,22)
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2

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.

N- (9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE (NPC-15199)#2343
96563-09-6#2687
2784-86-3#2762
96563-10-9#2767
525-64-4#3363
53-95-2#3476
7083-63-8#3627
61064-66-2#3680
153-78-6#3685
63224-45-3#3742
2523-37-7#3787
389104-59-0#3871
1838-56-8#3932
1147-55-3#4064
6344-63-4#4245
96563-07-4#4248
304-28-9#4329
525-03-1#4352
64724-48-7#4591
7151-65-7#4644

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: 93.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.931; 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 · 47199039