Molecule card · MolClass #30554

17387622

17387622: 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: 17387622Antifungal Pump Inhibitors · compound_name
MolClass ID: 30554
InChIKey: IANVKUIMAHXNOX-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(Oc2cc(N)c(cc2(O1))[N+](=O)[O-])
Standard InChI: InChI=1S/C9H10N2O4/c1-9(2)14-7-3-5(10)6(11(12)13)4-8(7)15-9/h3-4H,10H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2OC1

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.

SAFROLE#2338
30418-53-2#2954
3160-37-0#3444
5208-87-7#4958
120-62-7#5432
326-61-4#5554
73077-95-9#5748
607-91-0#5792
120-58-1#5865
94-58-6#6404
533-31-3#6992
34627-78-6#7087
120-57-0#7331
51-03-6#7409
3160-37-0#8483
1952204#11514
3214324#11738
3214934#11763
HMDB02333#24064
16953594#29414

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 210.187 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.321; 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 · 17387622