Molecule card · MolClass #18368

1283219

1283219: 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: 18368
InChIKey: FSTDREHWJDBHBH-UHFFFAOYSA-O
Canonical SMILES: CC3(C)(C1CCC3(C)(C(C1)NC(=O)CC[N+](C)(C)Cc2ccccc2))
Standard InChI: InChI=1S/C22H34N2O/c1-21(2)18-11-13-22(21,3)19(15-18)23-20(25)12-14-24(4,5)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/p+1
Stored Murcko scaffold: c1ccc(cc1)C[NH2+]CC[CH]NC2CC3CCC2C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.633; 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 · 1283219