Molecule card · MolClass #27615

4245993

4245993: 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: 4245993Antifungal Pump Inhibitors · compound_name
MolClass ID: 27615
InChIKey: IZSCIPWVUBIODT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)n3c(C)nc2cc(ccc23)C(=O)O
Standard InChI: InChI=1S/C17H16N2O4/c1-10-18-13-8-11(17(20)21)4-6-14(13)19(10)15-9-12(22-2)5-7-16(15)23-3/h4-9H,1-3H3,(H,20,21)
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccccc13

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.

2450#11805
1710118#16139
1977949#16690
0457-0021#24883
K894-0158#25013
17386714#28497
14735631#31122
14733189#31347
7972838#37463
4243773#41057
24788856#41762
4258825#42401
24781487#42919
24788853#44242
14724374#44644
[O-][N+](=O)c1ccc2n(cnc2c1)c1ccccc1#152412
COc1ccc(cc1)n1cnc2ccccc12#152429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 73.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.868; 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 · 4245993