Molecule card · MolClass #155686

Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O

Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O: molecular structure, identifiers, source datasets and 1 saved model results in MolClass.

0 source records · 1 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 155686
InChIKey: IVZKZONQVYTCKC-UHFFFAOYSA-N
Canonical SMILES: O=C(N(C1=NC(=C(S1)S(=O)(=O)N)C)C)CC=2C=CC(=CC2)C3=NC=CC=C3
Standard InChI: InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
Stored Murcko scaffold: n1ccsc1[N][CH]Cc2ccc(cc2)-c3ncccc3

Registry normalization: IMPORTED_CDK_2_12. 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: 7; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 6; CDK 2.12 · 2026-11-01
Topological polar surface area: 142.87 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 402.493 g/mol; CDK 2.12 · 2026-11-01
XLogP: 0.93; CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.