Molecule card · MolClass #16200

3035447

3035447: 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: 16200
InChIKey: AELTURWEGCCPRE-UHFFFAOYSA-N
Canonical SMILES: CCn2cc3CCc1oc(c(C)c1c3(n2))C(=O)N4CCc5ccccc5(C4)
Standard InChI: InChI=1S/C22H23N3O2/c1-3-25-13-17-8-9-18-19(20(17)23-25)14(2)21(27-18)22(26)24-11-10-15-6-4-5-7-16(15)12-24/h4-7,13H,3,8-12H2,1-2H3
Stored Murcko scaffold: n1[nH]cc2c1-c3cc(oc3CC2)[CH]N4Cc5ccccc5CC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.65; 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.

Auto-fluorescence Prediction
Dataset #13 · 3035447