Molecule card · MolClass #34018

26732362

26732362: 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: 26732362Antifungal Pump Inhibitors · compound_name
MolClass ID: 34018
InChIKey: GTTVBGNJRINKQS-RRICVXEHSA-N
Canonical SMILES: COc1ccc(cc1(OC))c2c6ccccc6(ccc2C4C5C=CCCC5(C)(C(=O)N4(Cc3ccccc3)))
Standard InChI: InChI=1S/C34H33NO3/c1-34-20-10-9-15-28(34)32(35(33(34)36)22-23-11-5-4-6-12-23)27-18-16-24-13-7-8-14-26(24)31(27)25-17-19-29(37-2)30(21-25)38-3/h4-9,11-19,21,28,32H,10,20,22H2,1-3H3/t28-,32-,34+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)-c2c3ccccc3ccc2C4N([CH]C5CCC=CC54)Cc6ccccc6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.19; 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 · 26732362