Molecule card · MolClass #29473

85272337

85272337: 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: 85272337Antifungal Pump Inhibitors · compound_name
MolClass ID: 29473
InChIKey: XYCSWDLNRXCFHA-UHFFFAOYSA-N
Canonical SMILES: C=CC(C)(C)c2c3occc3(c(O)c1C=CC(=O)Oc12)
Standard InChI: InChI=1S/C16H14O4/c1-4-16(2,3)12-14-10(7-8-19-14)13(18)9-5-6-11(17)20-15(9)12/h4-8,18H,1H2,2-3H3
Stored Murcko scaffold: O1[CH]C=Cc2cc3ccoc3cc12

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.

Trioxsalen#1370
Methoxy-8-psoralen#1617
IMPERATORIN#2153
PEUCEDANIN#2156
482-27-9#3824
484-20-8#4168
66-97-7#6023
1561709#15267
47195977#30802
26725091#32315
22405482#32529
49646075#34417
22405494#40476
7975427#40774
22405518#41335
4251913#42313
7977599#42345
4240731#44032
22405526#45142
Oc1c2ccoc2cc2OC(=O)C=Cc12#156037

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.281 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.839; 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 · 85272337