Molecule card · MolClass #9591

3040551

3040551: 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: 3040551P.falciparum Sensitivity · compound_name
MolClass ID: 9591
InChIKey: IOVGROKTTNBUGK-SJKOYZFVSA-N
Canonical SMILES: CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2
Standard InChI: InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/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
71754#9663
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: 4; 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: 72.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.444; 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 · 3040551