Molecule card · MolClass #14619

3574405

3574405: 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: 14619
InChIKey: SHOLQYHHALDZSA-UHFFFAOYSA-N
Canonical SMILES: CSc1ccc(cc1)C3=C5C=CC(=N)C=C5(Oc2cc(ccc23)N4CCCCC4)
Standard InChI: InChI=1S/C25H24N2OS/c1-29-20-9-5-17(6-10-20)25-21-11-7-18(26)15-23(21)28-24-16-19(8-12-22(24)25)27-13-3-2-4-14-27/h5-12,15-16,26H,2-4,13-14H2,1H3
Stored Murcko scaffold: O1c2ccccc2=C(c3ccccc3)c4ccc(cc14)N5CCCCC5

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.

3574000#14557
3574004#14558
3574009#14559
3574086#14574
3574090#14575
3574164#14586
3574168#14587
3574329#14609
3574409#14620
3574470#14629

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: 61.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.271; 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 · 3574405