Molecule card · MolClass #14695

1925011

1925011: 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: 14695
InChIKey: ZOTIFGZZUCDPIS-UVTDQMKNSA-N
Canonical SMILES: CC3CCCN4C(=O)C(C=C1C(=O)NC(=S)S1)C(NCCCn2ccnc2)NC34
Standard InChI: InChI=1S/C19H18N6O2S2/c1-12-4-2-8-25-16(12)22-15(21-5-3-7-24-9-6-20-11-24)13(18(25)27)10-14-17(26)23-19(28)29-14/h2,4,6,8-11,21H,3,5,7H2,1H3,(H,23,26,28)/b14-10-
Stored Murcko scaffold: n1ccn(c1)CCCNC=2N=C3C=CC=CN3[CH]C2C=C4S[CH]N[CH]4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.894; 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 · 1925011