Molecule card · MolClass #14630

3574472

3574472: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14630
InChIKey: ORPHOTRZDPZRQD-UHFFFAOYSA-N
Canonical SMILES: CN(C)c4ccc5C(c1ccc2ccccc2(c1))=C3C=CC(=N)C=C3N(C)c5(c4)
Standard InChI: InChI=1S/C26H23N3/c1-28(2)21-11-13-23-25(16-21)29(3)24-15-20(27)10-12-22(24)26(23)19-9-8-17-6-4-5-7-18(17)14-19/h4-16,27H,1-3H3
Stored Murcko scaffold: c1ccc2cc(ccc2c1)C=3c4ccccc4Nc5ccccc53

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.225; 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 · 3574472