Molecule card · MolClass #17954

3125122

3125122: 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: 17954
InChIKey: NKWSLTGSCNIGDG-UHFFFAOYSA-N
Canonical SMILES: CC4CC(=O)N5NC(N1CCCC(C1)C(=O)N2CCN(CC2)c3ccccc3)SC5(N4)
Standard InChI: InChI=1S/C22H26N6O2S/c1-16-14-19(29)28-21(23-16)31-22(24-28)27-9-5-6-17(15-27)20(30)26-12-10-25(11-13-26)18-7-3-2-4-8-18/h2-4,7-8,14,17H,5-6,9-13,15H2,1H3
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]N4CCN(c5ccccc5)CC4)C3

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: 8; 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: 43.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.65; 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 · 3125122