Molecule card · MolClass #18000

1181214

1181214: 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: 18000
InChIKey: RGAXLWXWAKYMJF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3CNc1c4ccccc4(ccc1C3(NC2CC(C)(C)NC(C)(C)C2))
Standard InChI: InChI=1S/C25H31N3O2/c1-6-30-23(29)20-15-26-21-18-10-8-7-9-16(18)11-12-19(21)22(20)27-17-13-24(2,3)28-25(4,5)14-17/h7-12,15,17,28H,6,13-14H2,1-5H3,(H,26,27)
Stored Murcko scaffold: n1ccc(NC2CCNCC2)c3ccc4ccccc4c13

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.736; 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 · 1181214