Molecule card · MolClass #9663

71754

71754: 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: 71754P.falciparum Sensitivity · compound_name
MolClass ID: 9663
InChIKey: VHSBBVZJABQOSG-MRXNPFEDSA-N
Canonical SMILES: COc2ccc(CCNCC(O)c1ccc(O)cc1)cc2(OC)
Standard InChI: InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CCNCCc2ccccc2

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.

LOPAC 00102#156
LOPAC 00926#446
LOPAC 00907#490
LOPAC 01181#962
LOPAC 01196#1033
LOPAC 00162#1136
Ritodrine hydrochloride#1672
11957546#9468
3040551#9591
2436#9726
Arformoterol#81835
Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC#153657
Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1#153948
Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1#154054

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.952; 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.

P.falciparum Sensitivity
Dataset #8 · 71754