Molecule card · MolClass #27617

47204716

47204716: 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: 47204716Antifungal Pump Inhibitors · compound_name
MolClass ID: 27617
InChIKey: ICLVDQPERCVAHV-UHFFFAOYSA-N
Canonical SMILES: CCC=2CC(O)(c1ccccc1)N(N=2)C(=O)c3ccccc3(O)
Standard InChI: InChI=1S/C18H18N2O3/c1-2-14-12-18(23,13-8-4-3-5-9-13)20(19-14)17(22)15-10-6-7-11-16(15)21/h3-11,21,23H,2,12H2,1H3
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]c3ccccc3

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.

1939472#17932
1576345#18421
47203206#30069
49644824#33220
17412335#40645
17387364#40812
22412413#41614
24790295#44213
17509157#45404
17508877#47022
17508388#47074
24803088#47136
CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1#153332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.608; 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 · 47204716