Molecule card · MolClass #16314

1972188

1972188: 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: 16314
InChIKey: AVMDCHAVJVCKIN-UHFFFAOYSA-N
Canonical SMILES: N#Cc6c1CCCCc1sc6(NC(=O)c2cc3NC(CC(n3(n2))C(F)(F)F)c4ccc5OCOc5(c4))
Standard InChI: InChI=1S/C24H20F3N5O3S/c25-24(26,27)20-8-15(12-5-6-17-18(7-12)35-11-34-17)29-21-9-16(31-32(20)21)22(33)30-23-14(10-28)13-3-1-2-4-19(13)36-23/h5-7,9,15,20,29H,1-4,8,11H2,(H,30,33)
Stored Murcko scaffold: n1c([CH]Nc2sc3c(c2)CCCC3)cc4NC(c5ccc6OCOc6c5)CCn14

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.628; 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 · 1972188