Molecule card · MolClass #30337

26657876

26657876: 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: 26657876Antifungal Pump Inhibitors · compound_name
MolClass ID: 30337
InChIKey: WVJYEKGQSBGNRP-UHFFFAOYSA-N
Canonical SMILES: CC(C)=CCc1c(O)cc2Oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3(C(=O)c2(c1(O)))
Standard InChI: InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
Stored Murcko scaffold: O1c2ccccc2[CH]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.

2-METHOXYXANTHONE#2068
2-HYDROXYXANTHONE#2118
21811-73-4#2501
3722-54-1#2858
491-64-5#2873
2798-25-6#3042
5557-27-7#3319
13379-35-6#4182
437-50-3#4186
529-49-7#6732
2980-32-7#7117
112022-08-9#7124
5381614#9884
1915319#12739
49826105#27634
17504672#36818
24792189#46136
Oc1ccc2Oc3ccc(O)cc3C(=O)c2c1#152735
CCOC(=O)c1ccc2Oc3ccc(O)cc3C(=O)c2c1#154325
O=C1c2ccccc2Oc2ccccc12#155583

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.576; 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 · 26657876