Molecule card · MolClass #30802

47195977

47195977: 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: 47195977Antifungal Pump Inhibitors · compound_name
MolClass ID: 30802
InChIKey: JFSRDKGQQWQUPR-UHFFFAOYSA-N
Canonical SMILES: COC(C)c1oc2c(C)c3OC(=O)C=C(C)c3(cc2(c1(C)))
Standard InChI: InChI=1S/C17H18O4/c1-8-6-14(18)20-16-10(3)17-13(7-12(8)16)9(2)15(21-17)11(4)19-5/h6-7,11H,1-5H3
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
85272337#29473
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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.86; 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 · 47195977