Molecule card · MolClass #3422

24191-98-8

24191-98-8: 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: 3422
InChIKey: RCKNRLRYLSSRKX-UHFFFAOYSA-N
Canonical SMILES: CN4CC(O)c2cc1OCOc1c3c5ccccc5(CC4(c23))
Standard InChI: InChI=1S/C18H17NO3/c1-19-8-14(20)12-7-15-18(22-9-21-15)17-11-5-3-2-4-10(11)6-13(19)16(12)17/h2-5,7,13-14,20H,6,8-9H2,1H3
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
517-66-8#4760
3175-89-1#6558
24191-98-8#8117
3175-89-1#8413
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 24191-98-8