Molecule card · MolClass #18389

3122158

3122158: 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: 18389
InChIKey: OSSMWWXGIUPQSO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N2CCN(CC2(C))C3CNN(C(=O)C3N(C)C)c5nc4ccccc4s5
Standard InChI: InChI=1S/C25H28N6OS/c1-17-9-11-19(12-10-17)30-14-13-29(16-18(30)2)21-15-26-31(24(32)23(21)28(3)4)25-27-20-7-5-6-8-22(20)33-25/h5-12,15,18H,13-14,16H2,1-4H3
Stored Murcko scaffold: N1=CC(=C[CH]N1c2nc3ccccc3s2)N4CCN(c5ccccc5)CC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.91; 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 · 3122158