Molecule card · MolClass #14618

3574401

3574401: 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: 14618
InChIKey: AIFGGKMXYIMLTG-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3cccc(c3)CN4CCCCCC4)
Standard InChI: InChI=1S/C28H31N3O/c1-30(2)23-11-13-25-27(18-23)32-26-17-22(29)10-12-24(26)28(25)21-9-7-8-20(16-21)19-31-14-5-3-4-6-15-31/h7-13,16-18,29H,3-6,14-15,19H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2C(c3cccc(c3)CN4CCCCCC4)=c5ccccc15

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.518; 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.

Auto-fluorescence Prediction
Dataset #13 · 3574401