Molecule card · MolClass #14628

3574468

3574468: 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: 14628
InChIKey: QIPJAYNDJWKCMY-UHFFFAOYSA-N
Canonical SMILES: N=C1C=CC=5C(=C1)Oc2cc(ccc2C=5(c3ccc(cc3)c4ccccc4))N6CCCCC6
Standard InChI: InChI=1S/C30H26N2O/c31-24-13-15-26-28(19-24)33-29-20-25(32-17-5-2-6-18-32)14-16-27(29)30(26)23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-16,19-20,31H,2,5-6,17-18H2
Stored Murcko scaffold: O1c2ccccc2=C(c3ccc(cc3)-c4ccccc4)c5ccc(cc15)N6CCCCC6

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.469; 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 · 3574468