Molecule card · MolClass #14627

3574466

3574466: 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: 14627
InChIKey: VZSUKOYVTMLFIV-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc(cc3)CN4CCCCC4)
Standard InChI: InChI=1S/C27H29N3O/c1-29(2)22-11-13-24-26(17-22)31-25-16-21(28)10-12-23(25)27(24)20-8-6-19(7-9-20)18-30-14-4-3-5-15-30/h6-13,16-17,28H,3-5,14-15,18H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2C(c3ccc(cc3)CN4CCCCC4)=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: 411.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.16; 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 · 3574466