Molecule card · MolClass #8413

3175-89-1

3175-89-1: 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

MolClass ID: 8413
InChIKey: NVMGTUCOAQKLLO-DLBZAZTESA-N
Canonical SMILES: CN4CCc2cc1OCOc1c3c5ccccc5(C(O)C4(c23))
Standard InChI: InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17+/m0/s1
Stored Murcko scaffold: O1c2cc3c4c(c2OC1)-c5ccccc5CC4NCC3

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.

548-08-3#2685
24191-98-8#3422
517-66-8#4760
3175-89-1#6558
24191-98-8#8117
548-08-3#8616
17402476#26535
22405464#36432

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.233; 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.

Ames Categorization
Dataset #6 · 3175-89-1