Molecule card · MolClass #5715

90-94-8

90-94-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5715
InChIKey: VVBLNCFGVYUYGU-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C
Standard InChI: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccccc2

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 00410#434
LOPAC 00995#622
LOPAC 00631#965
Dioxybenzone#1960
Oxybenzone#2002
2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
111753-73-2#2764
119-61-9#4713
42017-89-0#5220
72-55-9#5296
2465-27-2#6268
NOCAS_M512#7294
134308-13-7#8588
22071-15-4#8687
1952164#11554
3634810#12207
3635011#12208
1917063#12955

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.994; 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.

Toxicity Benchmark
Dataset #5 · 90-94-8
Ames Categorization
Dataset #6 · 90-94-8